6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine

C14H12F2N6 — CID 166434673

IUPAC6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(-c2n[nH]c(Cc3c(F)cccc3F)n2)ncn1
InChIInChI=1S/C14H12F2N6/c1-17-12-6-11(18-7-19-12)14-20-13(21-22-14)5-8-9(15)3-2-4-10(8)16/h2-4,6-7H,5H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyGTXQIUVQIILTEG-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.17
Rot. Bonds4

About 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine

6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine (PubChem CID 166434673) has the molecular formula C14H12F2N6 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine
PubChem CID166434673
Molecular FormulaC14H12F2N6
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine
SMILESCNc1cc(-c2n[nH]c(Cc3c(F)cccc3F)n2)ncn1
InChIInChI=1S/C14H12F2N6/c1-17-12-6-11(18-7-19-12)14-20-13(21-22-14)5-8-9(15)3-2-4-10(8)16/h2-4,6-7H,5H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyGTXQIUVQIILTEG-UHFFFAOYSA-N
XLogP2.17
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine (CID 166434673) is 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine is CNc1cc(-c2n[nH]c(Cc3c(F)cccc3F)n2)ncn1.
What is the InChIKey of 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine?
The InChIKey is GTXQIUVQIILTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6/c1-17-12-6-11(18-7-19-12)14-20-13(21-22-14)5-8-9(15)3-2-4-10(8)16/h2-4,6-7H,5H2,1H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine?
6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine has a molecular weight of 302.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 166434673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).