(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C16H14F2N4O2 — CID 9380180

IUPAC(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCc1cccc(F)c1F
InChIInChI=1S/C16H14F2N4O2/c1-9-12(10(2)22-16(21-9)19-8-20-22)6-14(23)24-7-11-4-3-5-13(17)15(11)18/h3-5,8H,6-7H2,1-2H3
InChIKeyYXPOYIMNPVROER-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.31
Rot. Bonds4

About (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 9380180) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID9380180
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCc1cccc(F)c1F
InChIInChI=1S/C16H14F2N4O2/c1-9-12(10(2)22-16(21-9)19-8-20-22)6-14(23)24-7-11-4-3-5-13(17)15(11)18/h3-5,8H,6-7H2,1-2H3
InChIKeyYXPOYIMNPVROER-UHFFFAOYSA-N
XLogP2.31
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818066
[2-(2-fluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818241
2-(4-fluorophenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819277
2-(4-methoxyphenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819285
(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307777
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632671
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8632669
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8820085
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8817908
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
methyl 2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818219
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818493

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 9380180) is (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1nc2ncnn2c(C)c1CC(=O)OCc1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is YXPOYIMNPVROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-9-12(10(2)22-16(21-9)19-8-20-22)6-14(23)24-7-11-4-3-5-13(17)15(11)18/h3-5,8H,6-7H2,1-2H3.
What are the key properties of (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 332.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 9380180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).