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

C105H120N20O10 — CID 157162806

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 157162806) has the molecular formula C105H120N20O10 and a molecular weight of 1822.24 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 157162806
• Molecular Formula: C105H120N20O10
• Molecular Weight: 1822.24 g/mol
• Exact Mass: 1820.95
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4cc(N5CCOCC5)cc(N5CCN(C)CC5)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1
• InChI: InChI=1S/C38H45N7O4.C34H38N6O3.C33H37N7O3/c1-26-7-6-8-27(2)36(26)44-25-29-24-39-35(40-37(29)45(38(44)46)33-10-9-32(47-4)23-34(33)48-5)21-28-19-30(42-13-11-41(3)12-14-42)22-31(20-28)43-15-17-49-18-16-43;1-23-7-6-8-24(2)32(23)39-22-26-21-35-31(19-25-9-11-27(12-10-25)38-17-15-37(3)16-18-38)36-33(26)40(34(39)41)29-14-13-28(42-4)20-30(29)43-5;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/h6-10,19-20,22-24H,11-18,21,25H2,1-5H3;6-14,20-21H,15-19,22H2,1-5H3;6-14,19-20H,15-18,21H2,1-5H3,(H,34,35,36)
• InChIKey: AMOHRKZXXCYNLU-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 247.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.24
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 157162806) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4cc(N5CCOCC5)cc(N5CCN(C)CC5)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.

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

The InChIKey is AMOHRKZXXCYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O4.C34H38N6O3.C33H37N7O3/c1-26-7-6-8-27(2)36(26)44-25-29-24-39-35(40-37(29)45(38(44)46)33-10-9-32(47-4)23-34(33)48-5)21-28-19-30(42-13-11-41(3)12-14-42)22-31(20-28)43-15-17-49-18-16-43;1-23-7-6-8-24(2)32(23)39-22-26-21-35-31(19-25-9-11-27(12-10-25)38-17-15-37(3)16-18-38)36-33(26)40(34(39)41)29-14-13-28(42-4)20-30(29)43-5;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/h6-10,19-20,22-24H,11-18,21,25H2,1-5H3;6-14,20-21H,15-19,22H2,1-5H3;6-14,19-20H,15-18,21H2,1-5H3,(H,34,35,36).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-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-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1822.24 g/mol, XLogP of 17.18, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 157162806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).