2-(pyrimidin-5-ylmethylamino)benzoic acid

C12H11N3O2 — CID 62758765

IUPAC2-(pyrimidin-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCc1cncnc1
InChIInChI=1S/C12H11N3O2/c16-12(17)10-3-1-2-4-11(10)15-7-9-5-13-8-14-6-9/h1-6,8,15H,7H2,(H,16,17)
InChIKeyPUZROSOOENBYBL-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.79
Rot. Bonds4

About 2-(pyrimidin-5-ylmethylamino)benzoic acid

2-(pyrimidin-5-ylmethylamino)benzoic acid (PubChem CID 62758765) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(pyrimidin-5-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-(pyrimidin-5-ylmethylamino)benzoic acid
PubChem CID62758765
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-(pyrimidin-5-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccccc1NCc1cncnc1
InChIInChI=1S/C12H11N3O2/c16-12(17)10-3-1-2-4-11(10)15-7-9-5-13-8-14-6-9/h1-6,8,15H,7H2,(H,16,17)
InChIKeyPUZROSOOENBYBL-UHFFFAOYSA-N
XLogP1.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
[2-(pyrimidin-5-ylmethylamino)phenyl]methanol
CID 62759551
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-(pyrimidine-5-carbonylamino)benzoic acid
CID 110466857
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382
N-[2-(pyrimidin-5-ylmethylamino)phenyl]methanesulfonamide
CID 62759740
2-(quinolin-6-ylmethylamino)benzoic acid
CID 63969915
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2,3-difluoro-N-(pyrimidin-5-ylmethyl)aniline
CID 62759371

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-5-ylmethylamino)benzoic acid?
The IUPAC name of 2-(pyrimidin-5-ylmethylamino)benzoic acid (CID 62758765) is 2-(pyrimidin-5-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-(pyrimidin-5-ylmethylamino)benzoic acid?
The canonical SMILES for 2-(pyrimidin-5-ylmethylamino)benzoic acid is O=C(O)c1ccccc1NCc1cncnc1.
What is the InChIKey of 2-(pyrimidin-5-ylmethylamino)benzoic acid?
The InChIKey is PUZROSOOENBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)10-3-1-2-4-11(10)15-7-9-5-13-8-14-6-9/h1-6,8,15H,7H2,(H,16,17).
What are the key properties of 2-(pyrimidin-5-ylmethylamino)benzoic acid?
2-(pyrimidin-5-ylmethylamino)benzoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-5-ylmethylamino)benzoic acid is sourced from PubChem (CID 62758765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).