3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid

C12H11N3O2 — CID 105486380

IUPAC3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid
SMILESCc1nc(N)ncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O2/c1-7-10(6-14-12(13)15-7)8-3-2-4-9(5-8)11(16)17/h2-6H,1H3,(H,16,17)(H2,13,14,15)
InChIKeyLAJYHNGZDUBPOO-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.73
Rot. Bonds2

About 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid

3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid (PubChem CID 105486380) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid
PubChem CID105486380
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid
SMILESCc1nc(N)ncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O2/c1-7-10(6-14-12(13)15-7)8-3-2-4-9(5-8)11(16)17/h2-6H,1H3,(H,16,17)(H2,13,14,15)
InChIKeyLAJYHNGZDUBPOO-UHFFFAOYSA-N
XLogP1.73
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid?
The IUPAC name of 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid (CID 105486380) is 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid.
What is the SMILES notation for 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid?
The canonical SMILES for 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid is Cc1nc(N)ncc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid?
The InChIKey is LAJYHNGZDUBPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7-10(6-14-12(13)15-7)8-3-2-4-9(5-8)11(16)17/h2-6H,1H3,(H,16,17)(H2,13,14,15).
What are the key properties of 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid?
3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylpyrimidin-5-yl)benzoic acid is sourced from PubChem (CID 105486380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).