4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid

C16H18N4O2 — CID 10661796

IUPAC4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H18N4O2/c21-15(22)12-2-4-13(5-3-12)19-14-6-10-20(11-7-14)16-17-8-1-9-18-16/h1-5,8-9,14,19H,6-7,10-11H2,(H,21,22)
InChIKeyHWGNTSDHKHZURK-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.26
Rot. Bonds4

About 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid

4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid (PubChem CID 10661796) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid
PubChem CID10661796
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H18N4O2/c21-15(22)12-2-4-13(5-3-12)19-14-6-10-20(11-7-14)16-17-8-1-9-18-16/h1-5,8-9,14,19H,6-7,10-11H2,(H,21,22)
InChIKeyHWGNTSDHKHZURK-UHFFFAOYSA-N
XLogP2.26
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
Deoxyaminopteroic Acid
CID 72441
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107

Frequently Asked Questions

What is the IUPAC name of 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid (CID 10661796) is 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid is O=C(O)c1ccc(NC2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is HWGNTSDHKHZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15(22)12-2-4-13(5-3-12)19-14-6-10-20(11-7-14)16-17-8-1-9-18-16/h1-5,8-9,14,19H,6-7,10-11H2,(H,21,22).
What are the key properties of 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid?
4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 298.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 10661796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).