1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C101H103Cl6F3N16O14 — CID 158749162

About 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 158749162) has the molecular formula C101H103Cl6F3N16O14 and a molecular weight of 2034.74 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 158749162
• Molecular Formula: C101H103Cl6F3N16O14
• Molecular Weight: 2034.74 g/mol
• Exact Mass: 2030.59
• IUPAC Name: 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)CC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(CC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(CC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C35H39Cl2N5O5.C34H38Cl2N6O5.C32H26Cl2F3N5O4/c1-5-25(43)15-21-10-9-11-22(14-21)19-42-33-24(18-38-34(40-33)39-27-13-8-7-12-23(27)16-26(44)6-2)20-41(35(42)45)32-30(36)28(46-3)17-29(47-4)31(32)37;1-5-23(43)15-20-10-9-11-21(14-20)18-42-32-22(17-37-33(40-32)39-25-13-8-7-12-24(25)38-28(44)6-2)19-41(34(42)45)31-29(35)26(46-3)16-27(47-4)30(31)36;1-4-22(43)13-19-12-21(32(35,36)37)10-11-23(19)39-30-38-15-20-17-41(28-26(33)24(45-2)14-25(46-3)27(28)34)31(44)42(29(20)40-30)16-18-8-6-5-7-9-18/h6,9-11,14,17-18,23,27H,2,5,7-8,12-13,15-16,19-20H2,1,3-4H3,(H,38,39,40);6,9-11,14,16-17,24-25H,2,5,7-8,12-13,15,18-19H2,1,3-4H3,(H,38,44)(H,37,39,40);4-12,14-15H,1,13,16-17H2,2-3H3,(H,38,39,40)
• InChIKey: INGGBHFXHCWQMB-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 336.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.74
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 158749162) is 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)CC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(CC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(CC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is INGGBHFXHCWQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O5.C34H38Cl2N6O5.C32H26Cl2F3N5O4/c1-5-25(43)15-21-10-9-11-22(14-21)19-42-33-24(18-38-34(40-33)39-27-13-8-7-12-23(27)16-26(44)6-2)20-41(35(42)45)32-30(36)28(46-3)17-29(47-4)31(32)37;1-5-23(43)15-20-10-9-11-21(14-20)18-42-32-22(17-37-33(40-32)39-25-13-8-7-12-24(25)38-28(44)6-2)19-41(34(42)45)31-29(35)26(46-3)16-27(47-4)30(31)36;1-4-22(43)13-19-12-21(32(35,36)37)10-11-23(19)39-30-38-15-20-17-41(28-26(33)24(45-2)14-25(46-3)27(28)34)31(44)42(29(20)40-30)16-18-8-6-5-7-9-18/h6,9-11,14,17-18,23,27H,2,5,7-8,12-13,15-16,19-20H2,1,3-4H3,(H,38,39,40);6,9-11,14,16-17,24-25H,2,5,7-8,12-13,15,18-19H2,1,3-4H3,(H,38,44)(H,37,39,40);4-12,14-15H,1,13,16-17H2,2-3H3,(H,38,39,40).

What are the key properties of 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 2034.74 g/mol, XLogP of 22.09, 35 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)-4-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 158749162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).