3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C33H35ClN6O3 — CID 158675390

About 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158675390) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 158675390
• Molecular Formula: C33H35ClN6O3
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.25
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1
• InChI: InChI=1S/C33H35ClN6O3/c1-22-6-5-7-27(34)31(22)39-21-24-20-35-30(18-23-8-10-25(11-9-23)38-16-14-37(2)15-17-38)36-32(24)40(33(39)41)28-13-12-26(42-3)19-29(28)43-4/h5-13,19-20H,14-18,21H2,1-4H3
• InChIKey: IELIFNFURBKOKY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 74.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158675390) is 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is IELIFNFURBKOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O3/c1-22-6-5-7-27(34)31(22)39-21-24-20-35-30(18-23-8-10-25(11-9-23)38-16-14-37(2)15-17-38)36-32(24)40(33(39)41)28-13-12-26(42-3)19-29(28)43-4/h5-13,19-20H,14-18,21H2,1-4H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 599.14 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158675390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).