4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine

C127H141Cl3F15N27O9P6 — CID 162153305

About 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine

4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162153305) has the molecular formula C127H141Cl3F15N27O9P6 and a molecular weight of 2766.88 g/mol. Its IUPAC name is 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 162153305
• Molecular Formula: C127H141Cl3F15N27O9P6
• Molecular Weight: 2766.88 g/mol
• Exact Mass: 2763.87
• IUPAC Name: 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CC(C)Nc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4c(Cl)cc(Cl)cc4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C26H32ClN6O4P.C25H23F3N5OP.C22H20Cl2F3N4OP.C21H26F3N4OP.C17H20F3N4OP.C16H20F3N4OP/c1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-35(2,34)21-14-12-20(13-15-21)32-24-29-16-22(25(26,27)28)23(33-24)31-19-10-8-18(9-11-19)30-17-6-4-3-5-7-17;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-18(22(25,26)27)20(30-21)31-8-7-17-13(12-31)9-14(23)10-19(17)24;1-30(2,29)17-8-6-15(7-9-17)27-20-25-12-18(21(22,23)24)19(28-20)26-16-10-13-4-3-5-14(13)11-16;1-26(2,25)13-7-5-12(6-8-13)22-16-21-11-14(17(18,19)20)15(23-16)24-9-3-4-10-24;1-10(2)21-14-13(16(17,18)19)9-20-15(23-14)22-11-5-7-12(8-6-11)25(3,4)24/h7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);3-16,30H,1-2H3,(H2,29,31,32,33);3-6,9-11H,7-8,12H2,1-2H3,(H,28,29,30);6-9,12-14,16H,3-5,10-11H2,1-2H3,(H2,25,26,27,28);5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,23);5-10H,1-4H3,(H2,20,21,22,23)
• InChIKey: ZLMOEGDBLNWNRA-UHFFFAOYSA-N
• XLogP: 31.54
• TPSA: 437.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2766.88
LogP ≤ 5	31.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine (CID 162153305) is 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine is CC(C)Nc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCc4c(Cl)cc(Cl)cc4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCCC4C3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Nc4ccccc4)cc3)n2)cc1.

What is the InChIKey of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is ZLMOEGDBLNWNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN6O4P.C25H23F3N5OP.C22H20Cl2F3N4OP.C21H26F3N4OP.C17H20F3N4OP.C16H20F3N4OP/c1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-35(2,34)21-14-12-20(13-15-21)32-24-29-16-22(25(26,27)28)23(33-24)31-19-10-8-18(9-11-19)30-17-6-4-3-5-7-17;1-33(2,32)16-5-3-15(4-6-16)29-21-28-11-18(22(25,26)27)20(30-21)31-8-7-17-13(12-31)9-14(23)10-19(17)24;1-30(2,29)17-8-6-15(7-9-17)27-20-25-12-18(21(22,23)24)19(28-20)26-16-10-13-4-3-5-14(13)11-16;1-26(2,25)13-7-5-12(6-8-13)22-16-21-11-14(17(18,19)20)15(23-16)24-9-3-4-10-24;1-10(2)21-14-13(16(17,18)19)9-20-15(23-14)22-11-5-7-12(8-6-11)25(3,4)24/h7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);3-16,30H,1-2H3,(H2,29,31,32,33);3-6,9-11H,7-8,12H2,1-2H3,(H,28,29,30);6-9,12-14,16H,3-5,10-11H2,1-2H3,(H2,25,26,27,28);5-8,11H,3-4,9-10H2,1-2H3,(H,21,22,23);5-10H,1-4H3,(H2,20,21,22,23).

What are the key properties of 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine?

4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2766.88 g/mol, XLogP of 31.54, 34 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-anilinophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-propan-2-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(4-dimethylphosphorylphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162153305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).