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

C134H152N28O12 — CID 158602593

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158602593) has the molecular formula C134H152N28O12 and a molecular weight of 2346.87 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 158602593
• Molecular Formula: C134H152N28O12
• Molecular Weight: 2346.87 g/mol
• Exact Mass: 2345.21
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c(OC)c1
• InChI: InChI=1S/C34H39N7O4.C34H39N7O3.C33H37N7O3.C33H37N7O2/c1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-27-12-10-25(18-29(27)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-22-8-7-9-23(2)32(22)40-24(3)28-21-35-30(37-33(28)41(34(40)42)31-13-12-27(43-5)20-36-31)18-25-10-11-26(19-29(25)44-6)39-16-14-38(4)15-17-39;1-22-7-6-8-23(2)30(22)39-21-24-20-34-32(35-25-9-11-26(12-10-25)38-17-15-37(3)16-18-38)36-31(24)40(33(39)41)28-14-13-27(42-4)19-29(28)43-5;1-22-7-6-8-23(2)31(22)39-24(3)28-21-34-29(19-25-9-11-26(12-10-25)38-17-15-37(4)16-18-38)36-32(28)40(33(39)41)30-14-13-27(42-5)20-35-30/h7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);7-13,19-21,24H,14-18H2,1-6H3;6-14,19-20H,15-18,21H2,1-5H3,(H,34,35,36);6-14,20-21,24H,15-19H2,1-5H3
• InChIKey: HVVBWHIUYAVYTI-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 346.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.87
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158602593) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c(OC)c1.

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

The InChIKey is HVVBWHIUYAVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4.C34H39N7O3.C33H37N7O3.C33H37N7O2/c1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-27-12-10-25(18-29(27)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-22-8-7-9-23(2)32(22)40-24(3)28-21-35-30(37-33(28)41(34(40)42)31-13-12-27(43-5)20-36-31)18-25-10-11-26(19-29(25)44-6)39-16-14-38(4)15-17-39;1-22-7-6-8-23(2)30(22)39-21-24-20-34-32(35-25-9-11-26(12-10-25)38-17-15-37(3)16-18-38)36-31(24)40(33(39)41)28-14-13-27(42-4)19-29(28)43-5;1-22-7-6-8-23(2)31(22)39-24(3)28-21-34-29(19-25-9-11-26(12-10-25)38-17-15-37(4)16-18-38)36-32(28)40(33(39)41)30-14-13-27(42-5)20-35-30/h7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);7-13,19-21,24H,14-18H2,1-6H3;6-14,19-20H,15-18,21H2,1-5H3,(H,34,35,36);6-14,20-21,24H,15-19H2,1-5H3.

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2346.87 g/mol, XLogP of 23.14, 28 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).