4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride

C17H14ClN3O2 — CID 16876551

IUPAC4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2.ClH/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12;/h1-11H,(H,21,22)(H,18,19,20);1H
InChIKeyVXINZQFMTCDKOP-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.01
Rot. Bonds4

About 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 16876551) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID16876551
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H13N3O2.ClH/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12;/h1-11H,(H,21,22)(H,18,19,20);1H
InChIKeyVXINZQFMTCDKOP-UHFFFAOYSA-N
XLogP4.01
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560

Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 16876551) is 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is VXINZQFMTCDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.ClH/c21-17(22)13-6-8-14(9-7-13)20-16-10-15(18-11-19-16)12-4-2-1-3-5-12;/h1-11H,(H,21,22)(H,18,19,20);1H.
What are the key properties of 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride?
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 327.77 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 16876551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).