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

C33H36ClN7O2 — CID 145438689

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

3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438689) has the molecular formula C33H36ClN7O2 and a molecular weight of 598.15 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438689
• Molecular Formula: C33H36ClN7O2
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.26
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1ccc(OC)cn1)C(=O)N(c1c(C)cccc1Cl)C2
• InChI: InChI=1S/C33H36ClN7O2/c1-5-22-17-24(23-13-15-39(3)16-14-23)9-11-28(22)37-32-36-18-25-20-40(30-21(2)7-6-8-27(30)34)33(42)41(31(25)38-32)29-12-10-26(43-4)19-35-29/h6-12,17-19,23H,5,13-16,20H2,1-4H3,(H,36,37,38)
• InChIKey: IBQWACLSSWYQLM-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 86.72 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	598.15
LogP ≤ 5	7.24
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-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438689) is 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1ccc(OC)cn1)C(=O)N(c1c(C)cccc1Cl)C2.

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

The InChIKey is IBQWACLSSWYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O2/c1-5-22-17-24(23-13-15-39(3)16-14-23)9-11-28(22)37-32-36-18-25-20-40(30-21(2)7-6-8-27(30)34)33(42)41(31(25)38-32)29-12-10-26(43-4)19-35-29/h6-12,17-19,23H,5,13-16,20H2,1-4H3,(H,36,37,38).

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

3-(2-chloro-6-methylphenyl)-7-[2-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 598.15 g/mol, XLogP of 7.24, 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-ethyl-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).