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

C31H28ClFN8O3 — CID 134427757

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

2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134427757) has the molecular formula C31H28ClFN8O3 and a molecular weight of 615.07 g/mol. Its IUPAC name is 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 134427757
• Molecular Formula: C31H28ClFN8O3
• Molecular Weight: 615.07 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2CN(C)C(=O)c3c(NC(C)c4nc5cccc(Cl)c5c(=O)n4-c4cccc(F)c4)nc(N)nc32)cc1
• InChI: InChI=1S/C31H28ClFN8O3/c1-17(27-36-23-9-5-8-22(32)24(23)30(43)41(27)20-7-4-6-19(33)14-20)35-26-25-28(38-31(34)37-26)40(16-39(2)29(25)42)15-18-10-12-21(44-3)13-11-18/h4-14,17H,15-16H2,1-3H3,(H3,34,35,37,38)
• InChIKey: WHEJLCBUGXLHCB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.07
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134427757) is 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

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

The canonical SMILES for 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c(NC(C)c4nc5cccc(Cl)c5c(=O)n4-c4cccc(F)c4)nc(N)nc32)cc1.

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

The InChIKey is WHEJLCBUGXLHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN8O3/c1-17(27-36-23-9-5-8-22(32)24(23)30(43)41(27)20-7-4-6-19(33)14-20)35-26-25-28(38-31(34)37-26)40(16-39(2)29(25)42)15-18-10-12-21(44-3)13-11-18/h4-14,17H,15-16H2,1-3H3,(H3,34,35,37,38).

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

2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 615.07 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134427757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).