3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid

C12H16N4O3 — CID 83102129

IUPAC3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid
SMILESCOc1nc2nc(C)c(CC(C)C(=O)O)c(C)n2n1
InChIInChI=1S/C12H16N4O3/c1-6(10(17)18)5-9-7(2)13-11-14-12(19-4)15-16(11)8(9)3/h6H,5H2,1-4H3,(H,17,18)
InChIKeyLJXPPYKGBOCQLA-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.01
Rot. Bonds4

About 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid

3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid (PubChem CID 83102129) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid
PubChem CID83102129
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid
SMILESCOc1nc2nc(C)c(CC(C)C(=O)O)c(C)n2n1
InChIInChI=1S/C12H16N4O3/c1-6(10(17)18)5-9-7(2)13-11-14-12(19-4)15-16(11)8(9)3/h6H,5H2,1-4H3,(H,17,18)
InChIKeyLJXPPYKGBOCQLA-UHFFFAOYSA-N
XLogP1.01
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid (CID 83102129) is 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid is COc1nc2nc(C)c(CC(C)C(=O)O)c(C)n2n1.
What is the InChIKey of 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid?
The InChIKey is LJXPPYKGBOCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-6(10(17)18)5-9-7(2)13-11-14-12(19-4)15-16(11)8(9)3/h6H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid?
3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid has a molecular weight of 264.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83102129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).