2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

C16H16N4O2 — CID 53214262

IUPAC2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1ccc(-c2nc3nc(C)c(CC(=O)O)c(C)n3n2)cc1
InChIInChI=1S/C16H16N4O2/c1-9-4-6-12(7-5-9)15-18-16-17-10(2)13(8-14(21)22)11(3)20(16)19-15/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyMDPNYEJVTWHADB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.34
Rot. Bonds3

About 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 53214262) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID53214262
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1ccc(-c2nc3nc(C)c(CC(=O)O)c(C)n3n2)cc1
InChIInChI=1S/C16H16N4O2/c1-9-4-6-12(7-5-9)15-18-16-17-10(2)13(8-14(21)22)11(3)20(16)19-15/h4-7H,8H2,1-3H3,(H,21,22)
InChIKeyMDPNYEJVTWHADB-UHFFFAOYSA-N
XLogP2.34
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 53214262) is 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1ccc(-c2nc3nc(C)c(CC(=O)O)c(C)n3n2)cc1.
What is the InChIKey of 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is MDPNYEJVTWHADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-9-4-6-12(7-5-9)15-18-16-17-10(2)13(8-14(21)22)11(3)20(16)19-15/h4-7H,8H2,1-3H3,(H,21,22).
What are the key properties of 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 53214262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).