3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C33H35ClN6O3 — CID 146671852

About 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 146671852) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 146671852
• Molecular Formula: C33H35ClN6O3
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.25
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)cc1
• InChI: InChI=1S/C33H35ClN6O3/c1-21-6-5-7-27(34)30(21)39-20-24-19-35-32(37-31(24)40(33(39)41)25-9-11-26(42-3)12-10-25)36-28-13-8-23(18-29(28)43-4)22-14-16-38(2)17-15-22/h5-13,18-19,22H,14-17,20H2,1-4H3,(H,35,36,37)
• InChIKey: DJQWUTCGHXFFFO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• 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	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 146671852) is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)cc1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

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

What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 599.14 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 146671852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).