4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid

C19H18N4O3 — CID 69194326

IUPAC4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23)
InChIKeyYGJXRMHNGWLPFN-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.06
Rot. Bonds7

About 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 69194326) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
PubChem CID69194326
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23)
InChIKeyYGJXRMHNGWLPFN-UHFFFAOYSA-N
XLogP3.06
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-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

Related Compounds

(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
CID 87729719
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 143635832
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 71125166
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
CID 87737078
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid (CID 69194326) is 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YGJXRMHNGWLPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23).
What are the key properties of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 69194326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).