1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C105H118F3N19O12 — CID 161383462

About 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 161383462) has the molecular formula C105H118F3N19O12 and a molecular weight of 1895.21 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 161383462
• Molecular Formula: C105H118F3N19O12
• Molecular Weight: 1895.21 g/mol
• Exact Mass: 1893.92
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(C)c(OCCN5CCOCC5)c(C)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1
• InChI: InChI=1S/C36H42N6O5.C35H40N6O4.C34H36F3N7O3/c1-23-8-7-9-24(2)32(23)41-22-27-21-37-35(39-34(27)42(36(41)43)30-11-10-29(44-5)20-31(30)45-6)38-28-18-25(3)33(26(4)19-28)47-17-14-40-12-15-46-16-13-40;1-24-7-5-8-25(2)32(24)40-23-27-22-36-34(37-28-12-10-26(11-13-28)9-6-16-39-17-19-45-20-18-39)38-33(27)41(35(40)42)30-15-14-29(43-3)21-31(30)44-4;1-21-7-6-8-22(2)30(21)43-20-23-19-38-32(40-31(23)44(33(43)45)28-10-9-27(46-4)18-29(28)47-5)39-25-15-24(34(35,36)37)16-26(17-25)42-13-11-41(3)12-14-42/h7-11,18-21H,12-17,22H2,1-6H3,(H,37,38,39);5,7-8,10-15,21-22H,6,9,16-20,23H2,1-4H3,(H,36,37,38);6-10,15-19H,11-14,20H2,1-5H3,(H,38,39,40)
• InChIKey: VSAIHDZSTVQENB-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 280.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.21
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 161383462) is 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(C)c(OCCN5CCOCC5)c(C)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1.

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

The InChIKey is VSAIHDZSTVQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5.C35H40N6O4.C34H36F3N7O3/c1-23-8-7-9-24(2)32(23)41-22-27-21-37-35(39-34(27)42(36(41)43)30-11-10-29(44-5)20-31(30)45-6)38-28-18-25(3)33(26(4)19-28)47-17-14-40-12-15-46-16-13-40;1-24-7-5-8-25(2)32(24)40-23-27-22-36-34(37-28-12-10-26(11-13-28)9-6-16-39-17-19-45-20-18-39)38-33(27)41(35(40)42)30-15-14-29(43-3)21-31(30)44-4;1-21-7-6-8-22(2)30(21)43-20-23-19-38-32(40-31(23)44(33(43)45)28-10-9-27(46-4)18-29(28)47-5)39-25-15-24(34(35,36)37)16-26(17-25)42-13-11-41(3)12-14-42/h7-11,18-21H,12-17,22H2,1-6H3,(H,37,38,39);5,7-8,10-15,21-22H,6,9,16-20,23H2,1-4H3,(H,36,37,38);6-10,15-19H,11-14,20H2,1-5H3,(H,38,39,40).

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

1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1895.21 g/mol, XLogP of 19.76, 27 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 161383462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).