3-[(4-methylpyrimidin-2-yl)amino]benzoic acid

C12H11N3O2 — CID 62959614

IUPAC3-[(4-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccnc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O2/c1-8-5-6-13-12(14-8)15-10-4-2-3-9(7-10)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyMOYTUSIFWRQZSJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.23
Rot. Bonds3

About 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid

3-[(4-methylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 62959614) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methylpyrimidin-2-yl)amino]benzoic acid
PubChem CID62959614
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-[(4-methylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1ccnc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O2/c1-8-5-6-13-12(14-8)15-10-4-2-3-9(7-10)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyMOYTUSIFWRQZSJ-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid (CID 62959614) is 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid is Cc1ccnc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is MOYTUSIFWRQZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-5-6-13-12(14-8)15-10-4-2-3-9(7-10)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid?
3-[(4-methylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 229.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 62959614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).