7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H31Cl2N7O4 — CID 90436722

About 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 90436722) has the molecular formula C27H31Cl2N7O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 90436722
• Molecular Formula: C27H31Cl2N7O4
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.18
• IUPAC Name: 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4N)nc3N(Cc3ccn(C)c(=O)c3)C2=O)c1Cl
• InChI: InChI=1S/C27H31Cl2N7O4/c1-34-9-8-15(10-21(34)37)13-36-25-16(12-31-26(33-25)32-18-7-5-4-6-17(18)30)14-35(27(36)38)24-22(28)19(39-2)11-20(40-3)23(24)29/h8-12,17-18H,4-7,13-14,30H2,1-3H3,(H,31,32,33)
• InChIKey: ODQYZLXMBAKVNQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 90436722) is 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4N)nc3N(Cc3ccn(C)c(=O)c3)C2=O)c1Cl.

What is the InChIKey of 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ODQYZLXMBAKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O4/c1-34-9-8-15(10-21(34)37)13-36-25-16(12-31-26(33-25)32-18-7-5-4-6-17(18)30)14-35(27(36)38)24-22(28)19(39-2)11-20(40-3)23(24)29/h8-12,17-18H,4-7,13-14,30H2,1-3H3,(H,31,32,33).

What are the key properties of 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 588.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-aminocyclohexyl)amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 90436722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).