4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C33H30ClN7O3 — CID 140862232

About 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 140862232) has the molecular formula C33H30ClN7O3 and a molecular weight of 608.10 g/mol. Its IUPAC name is 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 140862232
• Molecular Formula: C33H30ClN7O3
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.21
• IUPAC Name: 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2CN(C)C(=O)c3c2ncnc3N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C33H30ClN7O3/c1-38-20-39(18-21-13-15-23(44-2)16-14-21)30-28(32(38)42)31(36-19-35-30)40-17-7-12-26(40)29-37-25-11-6-10-24(34)27(25)33(43)41(29)22-8-4-3-5-9-22/h3-6,8-11,13-16,19,26H,7,12,17-18,20H2,1-2H3/t26-/m0/s1
• InChIKey: VLJMNQFQWYBCAI-SANMLTNESA-N
• XLogP: 5.23
• TPSA: 96.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 140862232) is 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c2ncnc3N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)cc1.

What is the InChIKey of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is VLJMNQFQWYBCAI-SANMLTNESA-N. The full InChI is InChI=1S/C33H30ClN7O3/c1-38-20-39(18-21-13-15-23(44-2)16-14-21)30-28(32(38)42)31(36-19-35-30)40-17-7-12-26(40)29-37-25-11-6-10-24(34)27(25)33(43)41(29)22-8-4-3-5-9-22/h3-6,8-11,13-16,19,26H,7,12,17-18,20H2,1-2H3/t26-/m0/s1.

What are the key properties of 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 608.10 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 140862232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).