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

C34H31ClFN7O3S — CID 175123290

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

4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 175123290) has the molecular formula C34H31ClFN7O3S and a molecular weight of 672.19 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 175123290
• Molecular Formula: C34H31ClFN7O3S
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.19
• IUPAC Name: 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2CN(C)C(=O)c3c2nc(SC)nc3N2CCCC2c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)cc1
• InChI: InChI=1S/C34H31ClFN7O3S/c1-40-19-41(18-20-12-14-23(46-2)15-13-20)30-28(32(40)44)31(39-34(38-30)47-3)42-16-6-11-26(42)29-37-25-10-5-9-24(35)27(25)33(45)43(29)22-8-4-7-21(36)17-22/h4-5,7-10,12-15,17,26H,6,11,16,18-19H2,1-3H3
• InChIKey: VCXROJHZSGYGFM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 175123290) is 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

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

The canonical SMILES for 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c2nc(SC)nc3N2CCCC2c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)cc1.

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

The InChIKey is VCXROJHZSGYGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN7O3S/c1-40-19-41(18-20-12-14-23(46-2)15-13-20)30-28(32(40)44)31(39-34(38-30)47-3)42-16-6-11-26(42)29-37-25-10-5-9-24(35)27(25)33(45)43(29)22-8-4-7-21(36)17-22/h4-5,7-10,12-15,17,26H,6,11,16,18-19H2,1-3H3.

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

4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 672.19 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 175123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).