1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C89H77F12N21O6S2 — CID 165044841

About 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165044841) has the molecular formula C89H77F12N21O6S2 and a molecular weight of 1828.85 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165044841
• Molecular Formula: C89H77F12N21O6S2
• Molecular Weight: 1828.85 g/mol
• Exact Mass: 1827.56
• IUPAC Name: 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCC(=O)c1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.CSc1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3cc4ccccc4s3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(=O)[nH]c3)C2=O)cc1
• InChI: InChI=1S/C24H22F3N5O2.C23H18F3N5OS.C22H20F3N5OS.C20H17F3N6O2/c1-3-20(33)16-6-10-19(11-7-16)32-21-17(12-28-22(30-21)29-14-24(25,26)27)13-31(23(32)34)18-8-4-15(2)5-9-18;1-14-6-8-17(9-7-14)30-12-16-11-27-21(28-13-23(24,25)26)29-20(16)31(22(30)32)19-10-15-4-2-3-5-18(15)33-19;1-14-3-5-16(6-4-14)29-12-15-11-26-20(27-13-22(23,24)25)28-19(15)30(21(29)31)17-7-9-18(32-2)10-8-17;1-12-2-4-14(5-3-12)28-10-13-8-25-18(26-11-20(21,22)23)27-17(13)29(19(28)31)15-6-7-16(30)24-9-15/h4-12H,3,13-14H2,1-2H3,(H,28,29,30);2-11H,12-13H2,1H3,(H,27,28,29);3-11H,12-13H2,1-2H3,(H,26,27,28);2-9H,10-11H2,1H3,(H,24,30)(H,25,26,27)
• InChIKey: OSNSZQUVRGPUFJ-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 295.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.85
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165044841) is 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCC(=O)c1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.CSc1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3cc4ccccc4s3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(=O)[nH]c3)C2=O)cc1.

What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is OSNSZQUVRGPUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2.C23H18F3N5OS.C22H20F3N5OS.C20H17F3N6O2/c1-3-20(33)16-6-10-19(11-7-16)32-21-17(12-28-22(30-21)29-14-24(25,26)27)13-31(23(32)34)18-8-4-15(2)5-9-18;1-14-6-8-17(9-7-14)30-12-16-11-27-21(28-13-23(24,25)26)29-20(16)31(22(30)32)19-10-15-4-2-3-5-18(15)33-19;1-14-3-5-16(6-4-14)29-12-15-11-26-20(27-13-22(23,24)25)28-19(15)30(21(29)31)17-7-9-18(32-2)10-8-17;1-12-2-4-14(5-3-12)28-10-13-8-25-18(26-11-20(21,22)23)27-17(13)29(19(28)31)15-6-7-16(30)24-9-15/h4-12H,3,13-14H2,1-2H3,(H,28,29,30);2-11H,12-13H2,1H3,(H,27,28,29);3-11H,12-13H2,1-2H3,(H,26,27,28);2-9H,10-11H2,1H3,(H,24,30)(H,25,26,27).

What are the key properties of 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1828.85 g/mol, XLogP of 21.37, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-2-yl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(6-oxo-1H-pyridin-3-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-(4-propanoylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165044841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).