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

C14H10ClF3N6O2 — CID 130302314

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)ncc1F
InChIInChI=1S/C14H10ClF3N6O2/c15-9-2-1-8(3-11(9)26-13(17)18)24-5-7(22-23-24)6-25-14-20-4-10(16)12(19)21-14/h1-5,13H,6H2,(H2,19,20,21)
InChIKeyIUIDXVARBCARLT-UHFFFAOYSA-N
MW386.72 g/mol
LogP2.61
Rot. Bonds6

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

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine (PubChem CID 130302314) has the molecular formula C14H10ClF3N6O2 and a molecular weight of 386.72 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine
PubChem CID130302314
Molecular FormulaC14H10ClF3N6O2
Molecular Weight386.72 g/mol
Exact Mass386.05
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)ncc1F
InChIInChI=1S/C14H10ClF3N6O2/c15-9-2-1-8(3-11(9)26-13(17)18)24-5-7(22-23-24)6-25-14-20-4-10(16)12(19)21-14/h1-5,13H,6H2,(H2,19,20,21)
InChIKeyIUIDXVARBCARLT-UHFFFAOYSA-N
XLogP2.61
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 52.61
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-fluoropyrimidin-4-amine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine (CID 130302314) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine is Nc1nc(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-fluoropyrimidin-4-amine?
The InChIKey is IUIDXVARBCARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6O2/c15-9-2-1-8(3-11(9)26-13(17)18)24-5-7(22-23-24)6-25-14-20-4-10(16)12(19)21-14/h1-5,13H,6H2,(H2,19,20,21).
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-fluoropyrimidin-4-amine has a molecular weight of 386.72 g/mol, XLogP of 2.61, 6 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-fluoropyrimidin-4-amine is sourced from PubChem (CID 130302314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).