4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

C9H10F3N7 — CID 106771687

IUPAC4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCn1cnnc1CNc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N7/c1-19-4-15-18-7(19)3-14-6-2-5(13)16-8(17-6)9(10,11)12/h2,4H,3H2,1H3,(H3,13,14,16,17)
InChIKeyYUWKNDIMRFFONE-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.82
Rot. Bonds3

About 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771687) has the molecular formula C9H10F3N7 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771687
Molecular FormulaC9H10F3N7
Molecular Weight273.22 g/mol
Exact Mass273.09
IUPAC Name4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCn1cnnc1CNc1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N7/c1-19-4-15-18-7(19)3-14-6-2-5(13)16-8(17-6)9(10,11)12/h2,4H,3H2,1H3,(H3,13,14,16,17)
InChIKeyYUWKNDIMRFFONE-UHFFFAOYSA-N
XLogP0.82
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771687) is 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is Cn1cnnc1CNc1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is YUWKNDIMRFFONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N7/c1-19-4-15-18-7(19)3-14-6-2-5(13)16-8(17-6)9(10,11)12/h2,4H,3H2,1H3,(H3,13,14,16,17).
What are the key properties of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 273.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).