1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

C88H74BrF12N21O13 — CID 164952429

About 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (PubChem CID 164952429) has the molecular formula C88H74BrF12N21O13 and a molecular weight of 1941.57 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
• PubChem CID: 164952429
• Molecular Formula: C88H74BrF12N21O13
• Molecular Weight: 1941.57 g/mol
• Exact Mass: 1939.48
• IUPAC Name: 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(=O)O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(N)=O)cc3)C2=O)cc1
• InChI: InChI=1S/C23H20F3N5O4.C22H19F3N6O3.C22H18F3N5O4.C21H17BrF3N5O2/c1-34-18-9-7-16(8-10-18)30-12-15-11-27-21(28-13-23(24,25)26)29-19(15)31(22(30)33)17-5-3-14(4-6-17)20(32)35-2;1-34-17-8-6-15(7-9-17)30-11-14-10-27-20(28-12-22(23,24)25)29-19(14)31(21(30)33)16-4-2-13(3-5-16)18(26)32;1-34-17-8-6-15(7-9-17)29-11-14-10-26-20(27-12-22(23,24)25)28-18(14)30(21(29)33)16-4-2-13(3-5-16)19(31)32;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16/h3-11H,12-13H2,1-2H3,(H,27,28,29);2-10H,11-12H2,1H3,(H2,26,32)(H,27,28,29);2-10H,11-12H2,1H3,(H,31,32)(H,26,27,28);2-10H,11-12H2,1H3,(H,26,27,28)
• InChIKey: ASJNFXCSHRFJNB-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 389.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.57
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (CID 164952429) is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.

What is the SMILES notation for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The canonical SMILES for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(=O)O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(N)=O)cc3)C2=O)cc1.

What is the InChIKey of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

The InChIKey is ASJNFXCSHRFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4.C22H19F3N6O3.C22H18F3N5O4.C21H17BrF3N5O2/c1-34-18-9-7-16(8-10-18)30-12-15-11-27-21(28-13-23(24,25)26)29-19(15)31(22(30)33)17-5-3-14(4-6-17)20(32)35-2;1-34-17-8-6-15(7-9-17)30-11-14-10-27-20(28-12-22(23,24)25)29-19(14)31(21(30)33)16-4-2-13(3-5-16)18(26)32;1-34-17-8-6-15(7-9-17)29-11-14-10-26-20(27-12-22(23,24)25)28-18(14)30(21(29)33)16-4-2-13(3-5-16)19(31)32;1-32-17-8-6-15(7-9-17)29-11-13-10-26-19(27-12-21(23,24)25)28-18(13)30(20(29)31)16-4-2-14(22)3-5-16/h3-11H,12-13H2,1-2H3,(H,27,28,29);2-10H,11-12H2,1H3,(H2,26,32)(H,27,28,29);2-10H,11-12H2,1H3,(H,31,32)(H,26,27,28);2-10H,11-12H2,1H3,(H,26,27,28).

What are the key properties of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate has a molecular weight of 1941.57 g/mol, XLogP of 18.30, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 164952429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).