1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C99H86F12N22O11 — CID 165074636

About 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165074636) has the molecular formula C99H86F12N22O11 and a molecular weight of 1987.90 g/mol. Its IUPAC name is 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165074636
• Molecular Formula: C99H86F12N22O11
• Molecular Weight: 1987.90 g/mol
• Exact Mass: 1986.67
• IUPAC Name: 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-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(-c4cc[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccc[nH]c4=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4CC4O)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21F3N6O3.C25H21F3N6O2.2C24H22F3N5O3/c1-38-20-10-8-18(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;1-36-21-8-6-19(7-9-21)33-14-18-13-30-23(31-15-25(26,27)28)32-22(18)34(24(33)35)20-4-2-16(3-5-20)17-10-11-29-12-17;1-35-18-8-6-16(7-9-18)31-12-15-11-28-22(29-13-24(25,26)27)30-21(15)32(23(31)34)17-4-2-14(3-5-17)19-10-20(19)33;1-35-19-8-6-17(7-9-19)31-13-15-12-28-21(29-14-24(25,26)27)30-20(15)32(22(31)33)18-4-2-16(3-5-18)23(34)10-11-23/h2-13H,14-15H2,1H3,(H,30,36)(H,31,32,33);2-13,29H,14-15H2,1H3,(H,30,31,32);2-9,11,19-20,33H,10,12-13H2,1H3,(H,28,29,30);2-9,12,34H,10-11,13-14H2,1H3,(H,28,29,30)
• InChIKey: UCJRFGFROSADFT-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 371.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.90
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165074636) is 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-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(-c4cc[nH]c4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ccc[nH]c4=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4CC4O)cc3)C2=O)cc1.

What is the InChIKey of 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UCJRFGFROSADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3.C25H21F3N6O2.2C24H22F3N5O3/c1-38-20-10-8-18(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;1-36-21-8-6-19(7-9-21)33-14-18-13-30-23(31-15-25(26,27)28)32-22(18)34(24(33)35)20-4-2-16(3-5-20)17-10-11-29-12-17;1-35-18-8-6-16(7-9-18)31-12-15-11-28-22(29-13-24(25,26)27)30-21(15)32(23(31)34)17-4-2-14(3-5-17)19-10-20(19)33;1-35-19-8-6-17(7-9-19)31-13-15-12-28-21(29-14-24(25,26)27)30-20(15)32(22(31)33)18-4-2-16(3-5-18)23(34)10-11-23/h2-13H,14-15H2,1H3,(H,30,36)(H,31,32,33);2-13,29H,14-15H2,1H3,(H,30,31,32);2-9,11,19-20,33H,10,12-13H2,1H3,(H,28,29,30);2-9,12,34H,10-11,13-14H2,1H3,(H,28,29,30).

What are the key properties of 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1987.90 g/mol, XLogP of 20.13, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(2-hydroxycyclopropyl)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;3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-3-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165074636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).