5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C66H75ClF6N15O7P3S — CID 161421751

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 161421751) has the molecular formula C66H75ClF6N15O7P3S and a molecular weight of 1464.85 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 161421751
• Molecular Formula: C66H75ClF6N15O7P3S
• Molecular Weight: 1464.85 g/mol
• Exact Mass: 1463.45
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CN(C)c1ncccc1CNc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
• InChI: InChI=1S/C23H25F3N5O2P.C22H26ClN4O4PS.C21H24F3N6OP/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-30(2)19-14(6-5-11-25-19)12-26-18-17(21(22,23)24)13-27-20(29-18)28-15-7-9-16(10-8-15)32(3,4)31/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27);5-11,13H,12H2,1-4H3,(H2,26,27,28,29)
• InChIKey: VWVCDIHLLNQCGG-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 272.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.85
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 161421751) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(C)c1ncccc1CNc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is VWVCDIHLLNQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N5O2P.C22H26ClN4O4PS.C21H24F3N6OP/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-30(2)19-14(6-5-11-25-19)12-26-18-17(21(22,23)24)13-27-20(29-18)28-15-7-9-16(10-8-15)32(3,4)31/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27);5-11,13H,12H2,1-4H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1464.85 g/mol, XLogP of 14.68, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).