[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C11H12N4O4 — CID 40815135

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C11H12N4O4/c1-6-4-5-12-11-13-8(14-15(6)11)10(17)19-7(2)9(16)18-3/h4-5,7H,1-3H3/t7-/m0/s1
InChIKeyDYWDMERZCXGCGU-ZETCQYMHSA-N
MW264.24 g/mol
LogP0.15
Rot. Bonds3

About [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 40815135) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID40815135
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C11H12N4O4/c1-6-4-5-12-11-13-8(14-15(6)11)10(17)19-7(2)9(16)18-3/h4-5,7H,1-3H3/t7-/m0/s1
InChIKeyDYWDMERZCXGCGU-ZETCQYMHSA-N
XLogP0.15
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42901037
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 35839797
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 25325632
[1-(4-chloroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42974621
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18079298
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7918811
methyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]acetate
CID 43409090
2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42976309
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661828

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 40815135) is [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)[C@H](C)OC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DYWDMERZCXGCGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-6-4-5-12-11-13-8(14-15(6)11)10(17)19-7(2)9(16)18-3/h4-5,7H,1-3H3/t7-/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 40815135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).