1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C78H63BBrF11N18O9 — CID 165061852

About 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165061852) has the molecular formula C78H63BBrF11N18O9 and a molecular weight of 1696.17 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;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165061852
• Molecular Formula: C78H63BBrF11N18O9
• Molecular Weight: 1696.17 g/mol
• Exact Mass: 1694.41
• IUPAC Name: 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccc[nH]c4=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cccnc4F)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.OB(O)c1ccc(F)nc1
• InChI: InChI=1S/C26H20F4N6O2.C26H21F3N6O3.C21H17BrF3N5O2.C5H5BFNO2/c1-38-20-10-8-18(9-11-20)35-14-17-13-32-24(33-15-26(28,29)30)34-23(17)36(25(35)37)19-6-4-16(5-7-19)21-3-2-12-31-22(21)27;1-38-20-10-8-18(9-11-20)34-14-17-13-31-24(32-15-26(27,28)29)33-22(17)35(25(34)37)19-6-4-16(5-7-19)21-3-2-12-30-23(21)36;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;7-5-2-1-4(3-8-5)6(9)10/h2-13H,14-15H2,1H3,(H,32,33,34);2-13H,14-15H2,1H3,(H,30,36)(H,31,32,33);2-10H,11-12H2,1H3,(H,26,27,28);1-3,9-10H
• InChIKey: RIIMVGBZNBLMHX-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 310.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.17
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165061852) is 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccc[nH]c4=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cccnc4F)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(Br)cc3)C2=O)cc1.OB(O)c1ccc(F)nc1.

What is the InChIKey of 1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is RIIMVGBZNBLMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2.C26H21F3N6O3.C21H17BrF3N5O2.C5H5BFNO2/c1-38-20-10-8-18(9-11-20)35-14-17-13-32-24(33-15-26(28,29)30)34-23(17)36(25(35)37)19-6-4-16(5-7-19)21-3-2-12-31-22(21)27;1-38-20-10-8-18(9-11-20)34-14-17-13-31-24(32-15-26(27,28)29)33-22(17)35(25(34)37)19-6-4-16(5-7-19)21-3-2-12-30-23(21)36;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;7-5-2-1-4(3-8-5)6(9)10/h2-13H,14-15H2,1H3,(H,32,33,34);2-13H,14-15H2,1H3,(H,30,36)(H,31,32,33);2-10H,11-12H2,1H3,(H,26,27,28);1-3,9-10H.

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;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(4-bromophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1696.17 g/mol, XLogP of 15.43, 18 rotatable bonds, 6 hydrogen bond donors, and 20 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;(6-fluoro-3-pyridinyl)boronic acid;1-[4-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165061852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).