2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine

C16H14ClF2N5O3 — CID 130302243

IUPAC2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine
SMILESCOc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O3/c1-9(26-16-20-6-11(25-2)7-21-16)13-8-24(23-22-13)10-3-4-12(17)14(5-10)27-15(18)19/h3-9,15H,1-2H3/t9-/m1/s1
InChIKeyRGIRVFATLGXRRM-SECBINFHSA-N
MW397.77 g/mol
LogP3.46
Rot. Bonds7

About 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine

2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine (PubChem CID 130302243) has the molecular formula C16H14ClF2N5O3 and a molecular weight of 397.77 g/mol. Its IUPAC name is 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine
PubChem CID130302243
Molecular FormulaC16H14ClF2N5O3
Molecular Weight397.77 g/mol
Exact Mass397.08
IUPAC Name2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine
SMILESCOc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O3/c1-9(26-16-20-6-11(25-2)7-21-16)13-8-24(23-22-13)10-3-4-12(17)14(5-10)27-15(18)19/h3-9,15H,1-2H3/t9-/m1/s1
InChIKeyRGIRVFATLGXRRM-SECBINFHSA-N
XLogP3.46
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine (CID 130302243) is 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine is COc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine?
The InChIKey is RGIRVFATLGXRRM-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClF2N5O3/c1-9(26-16-20-6-11(25-2)7-21-16)13-8-24(23-22-13)10-3-4-12(17)14(5-10)27-15(18)19/h3-9,15H,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine?
2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine has a molecular weight of 397.77 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methoxypyrimidine is sourced from PubChem (CID 130302243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).