2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine

C16H13F2N5O3 — CID 130302274

IUPAC2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc4c(c3)OC(F)(F)O4)nn2)nc1C
InChIInChI=1S/C16H13F2N5O3/c1-9-6-19-15(20-10(9)2)24-8-11-7-23(22-21-11)12-3-4-13-14(5-12)26-16(17,18)25-13/h3-7H,8H2,1-2H3
InChIKeyKCYBTWAFAJHDNZ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.57
Rot. Bonds4

About 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine

2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine (PubChem CID 130302274) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
PubChem CID130302274
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc4c(c3)OC(F)(F)O4)nn2)nc1C
InChIInChI=1S/C16H13F2N5O3/c1-9-6-19-15(20-10(9)2)24-8-11-7-23(22-21-11)12-3-4-13-14(5-12)26-16(17,18)25-13/h3-7H,8H2,1-2H3
InChIKeyKCYBTWAFAJHDNZ-UHFFFAOYSA-N
XLogP2.57
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130302221
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350
2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302319
2-[[1-(2,3-difluorophenyl)triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine
CID 130309875
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309435
tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate
CID 140802508
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
CID 130309711
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309646
2-[[1-(4-fluoro-2-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309762
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
CID 175152325

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The IUPAC name of 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine (CID 130302274) is 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine.
What is the SMILES notation for 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The canonical SMILES for 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine is Cc1cnc(OCc2cn(-c3ccc4c(c3)OC(F)(F)O4)nn2)nc1C.
What is the InChIKey of 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The InChIKey is KCYBTWAFAJHDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-9-6-19-15(20-10(9)2)24-8-11-7-23(22-21-11)12-3-4-13-14(5-12)26-16(17,18)25-13/h3-7H,8H2,1-2H3.
What are the key properties of 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine has a molecular weight of 361.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine is sourced from PubChem (CID 130302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).