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

C102H111F3N18O12 — CID 159353325

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 159353325) has the molecular formula C102H111F3N18O12 and a molecular weight of 1838.12 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 159353325
• Molecular Formula: C102H111F3N18O12
• Molecular Weight: 1838.12 g/mol
• Exact Mass: 1836.86
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c(OC)c1
• InChI: InChI=1S/C35H40N6O3.C34H35F3N6O4.C33H36N6O5/c1-24-7-6-8-25(2)33(24)40-23-28-21-36-32(19-26-9-11-27(12-10-26)22-39-17-15-38(3)16-18-39)37-34(28)41(35(40)42)30-14-13-29(43-4)20-31(30)44-5;1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-21-7-6-8-22(2)30(21)38-20-23-19-34-32(35-24-9-11-26(28(17-24)42-4)37-13-15-44-16-14-37)36-31(23)39(33(38)40)27-12-10-25(41-3)18-29(27)43-5/h6-14,20-21H,15-19,22-23H2,1-5H3;5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36)
• InChIKey: LHPJMGTUTRMPKP-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 268.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.12
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 159353325) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c(OC)c1.

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

The InChIKey is LHPJMGTUTRMPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3.C34H35F3N6O4.C33H36N6O5/c1-24-7-6-8-25(2)33(24)40-23-28-21-36-32(19-26-9-11-27(12-10-26)22-39-17-15-38(3)16-18-39)37-34(28)41(35(40)42)30-14-13-29(43-4)20-31(30)44-5;1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-21-7-6-8-22(2)30(21)38-20-23-19-34-32(35-24-9-11-26(28(17-24)42-4)37-13-15-44-16-14-37)36-31(23)39(33(38)40)27-12-10-25(41-3)18-29(27)43-5/h6-14,20-21H,15-19,22-23H2,1-5H3;5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36).

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1838.12 g/mol, XLogP of 18.69, 24 rotatable bonds, 2 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-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 159353325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).