4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid

C19H18N4O2 — CID 54586847

IUPAC4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CN
InChIInChI=1S/C19H18N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBGVCDEJJULPIJA-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.35
Rot. Bonds5

About 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid

4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54586847) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54586847
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CN
InChIInChI=1S/C19H18N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyBGVCDEJJULPIJA-UHFFFAOYSA-N
XLogP3.35
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid (CID 54586847) is 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CN.
What is the InChIKey of 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BGVCDEJJULPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,11,20H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid?
4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-6-methyl-2-phenylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54586847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).