1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

C89H82F12N22O7 — CID 165079601

About 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (PubChem CID 165079601) has the molecular formula C89H82F12N22O7 and a molecular weight of 1799.76 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
• PubChem CID: 165079601
• Molecular Formula: C89H82F12N22O7
• Molecular Weight: 1799.76 g/mol
• Exact Mass: 1798.65
• IUPAC Name: 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(CO)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(N(C)C)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(N)cc3)C2=O)cc1
• InChI: InChI=1S/C23H23F3N6O.C23H20F3N5O3.C22H20F3N5O2.C21H19F3N6O/c1-15-4-6-18(7-5-15)31-13-16-12-27-21(28-14-23(24,25)26)29-20(16)32(22(31)33)19-10-8-17(9-11-19)30(2)3;1-14-3-7-17(8-4-14)30-12-16-11-27-21(28-13-23(24,25)26)29-19(16)31(22(30)33)18-9-5-15(6-10-18)20(32)34-2;1-14-2-6-17(7-3-14)29-11-16-10-26-20(27-13-22(23,24)25)28-19(16)30(21(29)32)18-8-4-15(12-31)5-9-18;1-13-2-6-16(7-3-13)29-11-14-10-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)17-8-4-15(25)5-9-17/h4-12H,13-14H2,1-3H3,(H,27,28,29);3-11H,12-13H2,1-2H3,(H,27,28,29);2-10,31H,11-13H2,1H3,(H,26,27,28);2-10H,11-12,25H2,1H3,(H,26,27,28)
• InChIKey: UWYWEVWCZCNLMA-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 321.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.76
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The IUPAC name of 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (CID 165079601) is 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.

What is the SMILES notation for 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The canonical SMILES for 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(CO)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(N(C)C)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(N)cc3)C2=O)cc1.

What is the InChIKey of 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The InChIKey is UWYWEVWCZCNLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O.C23H20F3N5O3.C22H20F3N5O2.C21H19F3N6O/c1-15-4-6-18(7-5-15)31-13-16-12-27-21(28-14-23(24,25)26)29-20(16)32(22(31)33)19-10-8-17(9-11-19)30(2)3;1-14-3-7-17(8-4-14)30-12-16-11-27-21(28-13-23(24,25)26)29-19(16)31(22(30)33)18-9-5-15(6-10-18)20(32)34-2;1-14-2-6-17(7-3-14)29-11-16-10-26-20(27-13-22(23,24)25)28-19(16)30(21(29)32)18-8-4-15(12-31)5-9-18;1-13-2-6-16(7-3-13)29-11-14-10-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)17-8-4-15(25)5-9-17/h4-12H,13-14H2,1-3H3,(H,27,28,29);3-11H,12-13H2,1-2H3,(H,27,28,29);2-10,31H,11-13H2,1H3,(H,26,27,28);2-10H,11-12,25H2,1H3,(H,26,27,28).

What are the key properties of 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate has a molecular weight of 1799.76 g/mol, XLogP of 19.08, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methylphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 165079601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).