(+/-)-Acetic acid 2-{3-[8-(3-cyano-phenyl)-6-(4-methoxy-phenyl)-5-methyl-7-oxo-5,6,7,8-tetrahydro-pyrimido[4,5-d]pyrimidin-2-ylamino]-phenyl}-ethyl ester

An aromatic ester, C31H28N6O4, 548.603 g/mol.

verified recordOrganic — aromatic ester

Identifiers

Molecular formula: C₃₁H₂₈N₆O₄
Molecular weight: 548.603 g/mol
Exact mass: 548.217203 g/mol
IUPAC name: 2-[3-[[1-(3-cyanophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]ethyl acetate
SMILES: COc1ccc(N2C(=O)N(c3cccc(C#N)c3)c3nc(Nc4cccc(CCOC(C)=O)c4)ncc3C2C)cc1
InChI: InChI=1S/C31H28N6O4/c1-20-28-19-33-30(34-24-8-4-6-22(16-24)14-15-41-21(2)38)35-29(28)37(26-9-5-7-23(17-26)18-32)31(39)36(20)25-10-12-27(40-3)13-11-25/h4-13,16-17,19-20H,14-15H2,1-3H3,(H,33,34,35)
InChIKey: PZCWULSXGCKUMJ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 548.6 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 548.2172034 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 4.7calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 121 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 948calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 1calculated · reference compound database
H-bond acceptors: 8calculated · reference compound database
logP: 6.0454calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 120.68 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 8calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 8calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 154.6737 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.1935calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2645calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon31 atoms · 67.9% by mass
N Nitrogen6 atoms · 15.3% by mass
O Oxygen4 atoms · 11.7% by mass
H Hydrogen28 atoms · 5.1% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 41
Total atoms, hydrogen included: 69
Rings: 5
Aromatic rings: 4
Stereocentres: 1
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Amide
A carbonyl bonded directly to nitrogen.
Ether
An oxygen bridging two carbons.
Secondary aromatic amine
A nitrogen bonded to an aromatic ring, one other carbon and one hydrogen.
Nitrile
A carbon–nitrogen triple bond.
Aromatic ring
A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (+/-)-Acetic acid 2-{3-[8-(3-cyano-phenyl)-6-(4-methoxy-phenyl)-5-methyl-7-oxo-5,6,7,8-tetrahydro-pyrimido[4,5-d]pyrimidin-2-ylamino]-phenyl}-ethyl ester yet.

Other names for it

The systematic name on this record is 2-[3-[[1-(3-cyanophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]ethyl acetate.

The sources also call it PZCWULSXGCKUMJ-UHFFFAOYSA-N.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(+/-)-Methanesulfonic acid (2-{3-[8-(3-cyano-phenyl)-6-(4-methoxy-phenyl)-5-methyl-7-oxo-5,6,7,8-tetrahydro-pyrimido[4,5-d]pyrimidin-2-ylamino]-phenyl}-ethyl)-ester

C30H28N6O5S

(+/-)-3-(2-fluoro-4-methoxy-phenyl)-4-methyl-1-phenyl-7-phenylamino-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one

C26H22FN5O2

(+/-)-7-chloro-1,3-bis-(4-methoxy-phenyl)-4-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one

C21H19ClN4O3

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (+/-)-Acetic acid 2-{3-[8-(3-cyano-phenyl)-6-(4-methoxy-phenyl)-5-methyl-7-oxo-5,6,7,8-tetrahydro-pyrimido[4,5-d]pyrimidin-2-ylamino]-phenyl}-ethyl ester. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(+/-)-3-[7-[3-(2-hydroxy-ethyl)-phenylamino]-3-(4-methoxy-phenyl)-4-methyl-2-oxo-3,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-1-yl]-benzonitrile

formed as a product

C₂₉H₂₆N₆O₃, 506.566 g/mol.

Where these values came from

reference compound database10256942
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.