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

C17H17BrN4O3 — CID 9307777

IUPAC(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOc1ccc(COC(=O)Cc2c(C)nc3ncnn3c2C)cc1Br
InChIInChI=1S/C17H17BrN4O3/c1-10-13(11(2)22-17(21-10)19-9-20-22)7-16(23)25-8-12-4-5-15(24-3)14(18)6-12/h4-6,9H,7-8H2,1-3H3
InChIKeyYJWDEQBRBAVVFK-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.80
Rot. Bonds5

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

(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 9307777) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID9307777
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOc1ccc(COC(=O)Cc2c(C)nc3ncnn3c2C)cc1Br
InChIInChI=1S/C17H17BrN4O3/c1-10-13(11(2)22-17(21-10)19-9-20-22)7-16(23)25-8-12-4-5-15(24-3)14(18)6-12/h4-6,9H,7-8H2,1-3H3
InChIKeyYJWDEQBRBAVVFK-UHFFFAOYSA-N
XLogP2.80
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3-difluorophenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9380180
2-(4-fluorophenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819277
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 9471593
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307784
[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
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 26993525
[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
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]propanamide
CID 55844425
benzyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]acetate
CID 51180851
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818232
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 9307777) is (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is COc1ccc(COC(=O)Cc2c(C)nc3ncnn3c2C)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is YJWDEQBRBAVVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-10-13(11(2)22-17(21-10)19-9-20-22)7-16(23)25-8-12-4-5-15(24-3)14(18)6-12/h4-6,9H,7-8H2,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 405.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 9307777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).