5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C27H36ClF3N12O — CID 162163885

About 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 162163885) has the molecular formula C27H36ClF3N12O and a molecular weight of 637.12 g/mol. Its IUPAC name is 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 162163885
• Molecular Formula: C27H36ClF3N12O
• Molecular Weight: 637.12 g/mol
• Exact Mass: 636.28
• IUPAC Name: 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2cn(C(C)C)nc2C)ncc1Cl.CNc1nc(Nc2cn(C3CCOCC3)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C15H19F3N6O.C12H17ClN6/c1-9-12(8-24(23-9)10-3-5-25-6-4-10)21-14-20-7-11(15(16,17)18)13(19-2)22-14;1-7(2)19-6-10(8(3)18-19)16-12-15-5-9(13)11(14-4)17-12/h7-8,10H,3-6H2,1-2H3,(H2,19,20,21,22);5-7H,1-4H3,(H2,14,15,16,17)
• InChIKey: ZMVZYWIHFCJXBE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 144.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 162163885) is 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C(C)C)nc2C)ncc1Cl.CNc1nc(Nc2cn(C3CCOCC3)nc2C)ncc1C(F)(F)F.

What is the InChIKey of 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is ZMVZYWIHFCJXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O.C12H17ClN6/c1-9-12(8-24(23-9)10-3-5-25-6-4-10)21-14-20-7-11(15(16,17)18)13(19-2)22-14;1-7(2)19-6-10(8(3)18-19)16-12-15-5-9(13)11(14-4)17-12/h7-8,10H,3-6H2,1-2H3,(H2,19,20,21,22);5-7H,1-4H3,(H2,14,15,16,17).

What are the key properties of 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 637.12 g/mol, XLogP of 6.14, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162163885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).