4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C13H17F3N6 — CID 69093006

IUPAC4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)C)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F3N6/c1-7(2)22-8(3)10(6-19-22)20-12-18-5-9(13(14,15)16)11(17-4)21-12/h5-7H,1-4H3,(H2,17,18,20,21)
InChIKeyDGQIJLFCHQYFDC-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.37
Rot. Bonds4

About 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093006) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093006
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC Name4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C(C)C)c2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F3N6/c1-7(2)22-8(3)10(6-19-22)20-12-18-5-9(13(14,15)16)11(17-4)21-12/h5-7H,1-4H3,(H2,17,18,20,21)
InChIKeyDGQIJLFCHQYFDC-UHFFFAOYSA-N
XLogP3.37
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093006) is 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C(C)C)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DGQIJLFCHQYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-7(2)22-8(3)10(6-19-22)20-12-18-5-9(13(14,15)16)11(17-4)21-12/h5-7H,1-4H3,(H2,17,18,20,21).
What are the key properties of 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 314.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).