3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid

C18H15N3O2 — CID 108778302

IUPAC3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C18H15N3O2/c22-18(23)15-8-4-5-13(9-15)11-19-17-10-16(20-12-21-17)14-6-2-1-3-7-14/h1-10,12H,11H2,(H,22,23)(H,19,20,21)
InChIKeyYAJKSOGMAAOCAU-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.45
Rot. Bonds5

About 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid

3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 108778302) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID108778302
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C18H15N3O2/c22-18(23)15-8-4-5-13(9-15)11-19-17-10-16(20-12-21-17)14-6-2-1-3-7-14/h1-10,12H,11H2,(H,22,23)(H,19,20,21)
InChIKeyYAJKSOGMAAOCAU-UHFFFAOYSA-N
XLogP3.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzoic acid
CID 66320083
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
N,N-dimethyl-4-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 3235171
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
3-[[4-chloro-2-[6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]methyl]benzoic acid
CID 122525133
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
3-[[(6-carbamoyl-2-pyridinyl)amino]methyl]benzoic acid
CID 64588943
3-[[(6-methylpyrimidin-4-yl)amino]methyl]-N-propylbenzamide
CID 133297094
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 108775001

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid (CID 108778302) is 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(-c3ccccc3)ncn2)c1.
What is the InChIKey of 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is YAJKSOGMAAOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-18(23)15-8-4-5-13(9-15)11-19-17-10-16(20-12-21-17)14-6-2-1-3-7-14/h1-10,12H,11H2,(H,22,23)(H,19,20,21).
What are the key properties of 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid?
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 305.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 108778302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).