2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C40H46BBrF6N12O2 — CID 158058204

About 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158058204) has the molecular formula C40H46BBrF6N12O2 and a molecular weight of 931.59 g/mol. Its IUPAC name is 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158058204
• Molecular Formula: C40H46BBrF6N12O2
• Molecular Weight: 931.59 g/mol
• Exact Mass: 930.30
• IUPAC Name: 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CNc1nc(Nc2ccc(-c3cnn(C)c3)cc2C)ncc1C(F)(F)F.CNc1nc(Nc2ccc(Br)cc2C)ncc1C(F)(F)F.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C17H17F3N6.C13H12BrF3N4.C10H17BN2O2/c1-10-6-11(12-7-23-26(3)9-12)4-5-14(10)24-16-22-8-13(17(18,19)20)15(21-2)25-16;1-7-5-8(14)3-4-10(7)20-12-19-6-9(13(15,16)17)11(18-2)21-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-9H,1-3H3,(H2,21,22,24,25);3-6H,1-2H3,(H2,18,19,20,21);6-7H,1-5H3
• InChIKey: FKIDSIVAMQDECB-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.59
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158058204) is 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CNc1nc(Nc2ccc(-c3cnn(C)c3)cc2C)ncc1C(F)(F)F.CNc1nc(Nc2ccc(Br)cc2C)ncc1C(F)(F)F.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is FKIDSIVAMQDECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6.C13H12BrF3N4.C10H17BN2O2/c1-10-6-11(12-7-23-26(3)9-12)4-5-14(10)24-16-22-8-13(17(18,19)20)15(21-2)25-16;1-7-5-8(14)3-4-10(7)20-12-19-6-9(13(15,16)17)11(18-2)21-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-9H,1-3H3,(H2,21,22,24,25);3-6H,1-2H3,(H2,18,19,20,21);6-7H,1-5H3.

What are the key properties of 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 931.59 g/mol, XLogP of 9.06, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158058204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).