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

C32H31ClN8O3 — CID 134427763

About 2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-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-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134427763) has the molecular formula C32H31ClN8O3 and a molecular weight of 611.11 g/mol. Its IUPAC name is 2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-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-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 134427763
• Molecular Formula: C32H31ClN8O3
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.22
• IUPAC Name: 2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-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(C)c4)nc(N)nc32)cc1
• InChI: InChI=1S/C32H31ClN8O3/c1-18-7-5-8-21(15-18)41-28(36-24-10-6-9-23(33)25(24)31(41)43)19(2)35-27-26-29(38-32(34)37-27)40(17-39(3)30(26)42)16-20-11-13-22(44-4)14-12-20/h5-15,19H,16-17H2,1-4H3,(H3,34,35,37,38)
• InChIKey: GBUCTQMSKQGXSP-UHFFFAOYSA-N
• XLogP: 4.95
• 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	611.11
LogP ≤ 5	4.95
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-methylphenyl)-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-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134427763) is 2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(C)c4)nc(N)nc32)cc1.

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

The InChIKey is GBUCTQMSKQGXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN8O3/c1-18-7-5-8-21(15-18)41-28(36-24-10-6-9-23(33)25(24)31(41)43)19(2)35-27-26-29(38-32(34)37-27)40(17-39(3)30(26)42)16-20-11-13-22(44-4)14-12-20/h5-15,19H,16-17H2,1-4H3,(H3,34,35,37,38).

What are the key properties of 2-amino-4-[1-[5-chloro-3-(3-methylphenyl)-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-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 611.11 g/mol, XLogP of 4.95, 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-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134427763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).