2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

C15H12ClF3N6O2 — CID 130309689

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESCNc1nc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)ncc1F
InChIInChI=1S/C15H12ClF3N6O2/c1-20-13-11(17)5-21-15(22-13)26-7-8-6-25(24-23-8)9-2-3-10(16)12(4-9)27-14(18)19/h2-6,14H,7H2,1H3,(H,20,21,22)
InChIKeyYYHGPWMNUPNDBB-UHFFFAOYSA-N
MW400.75 g/mol
LogP3.07
Rot. Bonds7

About 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 130309689) has the molecular formula C15H12ClF3N6O2 and a molecular weight of 400.75 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID130309689
Molecular FormulaC15H12ClF3N6O2
Molecular Weight400.75 g/mol
Exact Mass400.07
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine
SMILESCNc1nc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)ncc1F
InChIInChI=1S/C15H12ClF3N6O2/c1-20-13-11(17)5-21-15(22-13)26-7-8-6-25(24-23-8)9-2-3-10(16)12(4-9)27-14(18)19/h2-6,14H,7H2,1H3,(H,20,21,22)
InChIKeyYYHGPWMNUPNDBB-UHFFFAOYSA-N
XLogP3.07
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.75
LogP ≤ 53.07
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]-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine (CID 130309689) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine is CNc1nc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)ncc1F.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is YYHGPWMNUPNDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N6O2/c1-20-13-11(17)5-21-15(22-13)26-7-8-6-25(24-23-8)9-2-3-10(16)12(4-9)27-14(18)19/h2-6,14H,7H2,1H3,(H,20,21,22).
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 400.75 g/mol, XLogP of 3.07, 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]-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 130309689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).