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

C104H116F3N19O12 — CID 157381154

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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 157381154) has the molecular formula C104H116F3N19O12 and a molecular weight of 1881.19 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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 157381154
• Molecular Formula: C104H116F3N19O12
• Molecular Weight: 1881.19 g/mol
• Exact Mass: 1879.90
• 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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3ccccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
• InChI: InChI=1S/C36H42N6O5.C35H40N6O4.C33H34F3N7O3/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;1-21-7-5-6-8-27(21)42-20-22-19-37-31(39-30(22)43(32(42)44)28-10-9-26(45-3)18-29(28)46-4)38-24-15-23(33(34,35)36)16-25(17-24)41-13-11-40(2)12-14-41/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);5-10,15-19H,11-14,20H2,1-4H3,(H,37,38,39)
• InChIKey: BKWZOLTZDSPOCN-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 280.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.19
LogP ≤ 5	19.45
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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 157381154) 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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3ccccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is BKWZOLTZDSPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5.C35H40N6O4.C33H34F3N7O3/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;1-21-7-5-6-8-27(21)42-20-22-19-37-31(39-30(22)43(32(42)44)28-10-9-26(45-3)18-29(28)46-4)38-24-15-23(33(34,35)36)16-25(17-24)41-13-11-40(2)12-14-41/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);5-10,15-19H,11-14,20H2,1-4H3,(H,37,38,39).

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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1881.19 g/mol, XLogP of 19.45, 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-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 157381154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).