2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine

C15H13ClF2N6O2 — CID 130309512

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C15H13ClF2N6O2/c1-19-13-4-5-20-15(21-13)25-8-9-7-24(23-22-9)10-2-3-11(16)12(6-10)26-14(17)18/h2-7,14H,8H2,1H3,(H,19,20,21)
InChIKeyPBKPSCDANWPCBF-UHFFFAOYSA-N
MW382.76 g/mol
LogP2.93
Rot. Bonds7

About 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine (PubChem CID 130309512) has the molecular formula C15H13ClF2N6O2 and a molecular weight of 382.76 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
PubChem CID130309512
Molecular FormulaC15H13ClF2N6O2
Molecular Weight382.76 g/mol
Exact Mass382.08
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C15H13ClF2N6O2/c1-19-13-4-5-20-15(21-13)25-8-9-7-24(23-22-9)10-2-3-11(16)12(6-10)26-14(17)18/h2-7,14H,8H2,1H3,(H,19,20,21)
InChIKeyPBKPSCDANWPCBF-UHFFFAOYSA-N
XLogP2.93
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine (CID 130309512) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine is CNc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
The InChIKey is PBKPSCDANWPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N6O2/c1-19-13-4-5-20-15(21-13)25-8-9-7-24(23-22-9)10-2-3-11(16)12(6-10)26-14(17)18/h2-7,14H,8H2,1H3,(H,19,20,21).
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine has a molecular weight of 382.76 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130309512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).