3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C35H40N6O3 — CID 157108642

About 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 157108642) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 157108642
• Molecular Formula: C35H40N6O3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.32
• IUPAC Name: 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
• InChI: InChI=1S/C35H40N6O3/c1-22-8-7-9-23(2)33(22)40-24(3)29-21-36-31(38-34(29)41(35(40)42)32-13-12-28(43-5)20-37-32)19-27-11-10-26(18-30(27)44-6)25-14-16-39(4)17-15-25/h7-13,18,20-21,24-25H,14-17,19H2,1-6H3
• InChIKey: UNNKFNZIJAPOGD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 83.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 157108642) is 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UNNKFNZIJAPOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-22-8-7-9-23(2)33(22)40-24(3)29-21-36-31(38-34(29)41(35(40)42)32-13-12-28(43-5)20-37-32)19-27-11-10-26(18-30(27)44-6)25-14-16-39(4)17-15-25/h7-13,18,20-21,24-25H,14-17,19H2,1-6H3.

What are the key properties of 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 592.74 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 157108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).