5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

C15H14ClFN6O — CID 57395020

IUPAC5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc(F)cc3Cl)nn2)c(N)n1
InChIInChI=1S/C15H14ClFN6O/c1-9-19-5-10(15(18)20-9)6-23-7-12(21-22-23)8-24-14-3-2-11(17)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,18,19,20)
InChIKeyJFXUIQFBKHFVBR-UHFFFAOYSA-N
MW348.77 g/mol
LogP2.38
Rot. Bonds5

About 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 57395020) has the molecular formula C15H14ClFN6O and a molecular weight of 348.77 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID57395020
Molecular FormulaC15H14ClFN6O
Molecular Weight348.77 g/mol
Exact Mass348.09
IUPAC Name5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc(F)cc3Cl)nn2)c(N)n1
InChIInChI=1S/C15H14ClFN6O/c1-9-19-5-10(15(18)20-9)6-23-7-12(21-22-23)8-24-14-3-2-11(17)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,18,19,20)
InChIKeyJFXUIQFBKHFVBR-UHFFFAOYSA-N
XLogP2.38
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 57395020) is 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2cc(COc3ccc(F)cc3Cl)nn2)c(N)n1.
What is the InChIKey of 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is JFXUIQFBKHFVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O/c1-9-19-5-10(15(18)20-9)6-23-7-12(21-22-23)8-24-14-3-2-11(17)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,18,19,20).
What are the key properties of 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 348.77 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 57395020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).