4-(3-methylphenyl)pyrimidine-2-carboxylic acid

C12H10N2O2 — CID 131479729

IUPAC4-(3-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2ccnc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O2/c1-8-3-2-4-9(7-8)10-5-6-13-11(14-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyPDQHHIFSKQKJBL-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.15
Rot. Bonds2

About 4-(3-methylphenyl)pyrimidine-2-carboxylic acid

4-(3-methylphenyl)pyrimidine-2-carboxylic acid (PubChem CID 131479729) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(3-methylphenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)pyrimidine-2-carboxylic acid
PubChem CID131479729
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(3-methylphenyl)pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2ccnc(C(=O)O)n2)c1
InChIInChI=1S/C12H10N2O2/c1-8-3-2-4-9(7-8)10-5-6-13-11(14-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyPDQHHIFSKQKJBL-UHFFFAOYSA-N
XLogP2.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)pyrimidine-2-carboxylic acid (CID 131479729) is 4-(3-methylphenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)pyrimidine-2-carboxylic acid is Cc1cccc(-c2ccnc(C(=O)O)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
The InChIKey is PDQHHIFSKQKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-3-2-4-9(7-8)10-5-6-13-11(14-10)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 4-(3-methylphenyl)pyrimidine-2-carboxylic acid?
4-(3-methylphenyl)pyrimidine-2-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 131479729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).