4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate

C65H68ClF6N12O9P3 — CID 159109618

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 159109618) has the molecular formula C65H68ClF6N12O9P3 and a molecular weight of 1403.70 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
• PubChem CID: 159109618
• Molecular Formula: C65H68ClF6N12O9P3
• Molecular Weight: 1403.70 g/mol
• Exact Mass: 1402.40
• IUPAC Name: 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
• SMILES: COCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)ncc1Cl.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1cc(C)cc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C23H26ClN4O5P.C21H20F3N4O3P.C21H22F3N4OP/c1-31-11-12-33-22(29)16-7-5-6-8-18(16)26-21-17(24)14-25-23(28-21)27-19-10-9-15(34(3,4)30)13-20(19)32-2;1-32(2,29)15-6-4-14(5-7-15)27-20-26-11-16(21(22,23)24)19(28-20)25-10-13-3-8-17-18(9-13)31-12-30-17;1-13-9-14(2)11-16(10-13)26-19-18(21(22,23)24)12-25-20(28-19)27-15-5-7-17(8-6-15)30(3,4)29/h5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);5-12H,1-4H3,(H2,25,26,27,28)
• InChIKey: KEIAPBQXWVTMAV-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 263.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.70
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?

The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 159109618) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is COCCOC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2OC)ncc1Cl.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc4c(c3)OCO4)n2)cc1.Cc1cc(C)cc(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)c1.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?

The InChIKey is KEIAPBQXWVTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN4O5P.C21H20F3N4O3P.C21H22F3N4OP/c1-31-11-12-33-22(29)16-7-5-6-8-18(16)26-21-17(24)14-25-23(28-21)27-19-10-9-15(34(3,4)30)13-20(19)32-2;1-32(2,29)15-6-4-14(5-7-15)27-20-26-11-16(21(22,23)24)19(28-20)25-10-13-3-8-17-18(9-13)31-12-30-17;1-13-9-14(2)11-16(10-13)26-19-18(21(22,23)24)12-25-20(28-19)27-15-5-7-17(8-6-15)30(3,4)29/h5-10,13-14H,11-12H2,1-4H3,(H2,25,26,27,28);3-9,11H,10,12H2,1-2H3,(H2,25,26,27,28);5-12H,1-4H3,(H2,25,26,27,28).

What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate?

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 1403.70 g/mol, XLogP of 15.35, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(3,5-dimethylphenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-methoxyethyl 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 159109618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).