4-(pyrimidin-4-ylmethylamino)benzoic acid

C12H11N3O2 — CID 55210671

IUPAC4-(pyrimidin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C12H11N3O2/c16-12(17)9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2,(H,16,17)
InChIKeyCPVDSEVMUDKVBJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.79
Rot. Bonds4

About 4-(pyrimidin-4-ylmethylamino)benzoic acid

4-(pyrimidin-4-ylmethylamino)benzoic acid (PubChem CID 55210671) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethylamino)benzoic acid
PubChem CID55210671
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(pyrimidin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncn2)cc1
InChIInChI=1S/C12H11N3O2/c16-12(17)9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2,(H,16,17)
InChIKeyCPVDSEVMUDKVBJ-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

4-iodo-N-(pyrimidin-4-ylmethyl)aniline
CID 62760584
4-methylsulfanyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62760028
4-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231543
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
2-chloro-N-methyl-5-(pyrimidin-4-ylmethylamino)benzamide
CID 55109869
2-methyl-5-(pyrimidin-4-ylmethylamino)phenol
CID 107699875
N-ethyl-3-(pyrimidin-4-ylmethylamino)benzamide
CID 62760777
N-(pyrimidin-4-ylmethyl)-4-(1,3-thiazol-2-yl)aniline
CID 62749085
2,2,5,5-tetramethyl-N-(pyrimidin-4-ylmethyl)hexanamide
CID 130266047
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
5-fluoro-2-(pyrimidin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 114111227

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethylamino)benzoic acid?
The IUPAC name of 4-(pyrimidin-4-ylmethylamino)benzoic acid (CID 55210671) is 4-(pyrimidin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(pyrimidin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(pyrimidin-4-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylmethylamino)benzoic acid?
The InChIKey is CPVDSEVMUDKVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)9-1-3-10(4-2-9)14-7-11-5-6-13-8-15-11/h1-6,8,14H,7H2,(H,16,17).
What are the key properties of 4-(pyrimidin-4-ylmethylamino)benzoic acid?
4-(pyrimidin-4-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 4-(pyrimidin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 55210671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).