N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine

C15H13F3N6O — CID 130302240

IUPACN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H13F3N6O/c1-9-5-19-15(20-6-9)21-7-10-8-24(23-22-10)11-2-3-12(16)13(4-11)25-14(17)18/h2-6,8,14H,7H2,1H3,(H,19,20,21)
InChIKeyHYIUNWASQYVMMA-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.72
Rot. Bonds6

About N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine

N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine (PubChem CID 130302240) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine
PubChem CID130302240
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC NameN-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H13F3N6O/c1-9-5-19-15(20-6-9)21-7-10-8-24(23-22-10)11-2-3-12(16)13(4-11)25-14(17)18/h2-6,8,14H,7H2,1H3,(H,19,20,21)
InChIKeyHYIUNWASQYVMMA-UHFFFAOYSA-N
XLogP2.72
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine?
The IUPAC name of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine (CID 130302240) is N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine is Cc1cnc(NCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine?
The InChIKey is HYIUNWASQYVMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O/c1-9-5-19-15(20-6-9)21-7-10-8-24(23-22-10)11-2-3-12(16)13(4-11)25-14(17)18/h2-6,8,14H,7H2,1H3,(H,19,20,21).
What are the key properties of N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine?
N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine has a molecular weight of 350.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 130302240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).