2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid

C12H10N2O4 — CID 136889419

IUPAC2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C12H10N2O4/c1-6-4-8(12(17)18)14-11(13-6)7-2-3-9(15)10(16)5-7/h2-5,15-16H,1H3,(H,17,18)
InChIKeySGQFNHVAHSYRJT-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.56
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid

2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 136889419) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID136889419
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C12H10N2O4/c1-6-4-8(12(17)18)14-11(13-6)7-2-3-9(15)10(16)5-7/h2-5,15-16H,1H3,(H,17,18)
InChIKeySGQFNHVAHSYRJT-UHFFFAOYSA-N
XLogP1.56
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid (CID 136889419) is 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is SGQFNHVAHSYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-6-4-8(12(17)18)14-11(13-6)7-2-3-9(15)10(16)5-7/h2-5,15-16H,1H3,(H,17,18).
What are the key properties of 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid?
2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 136889419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).