1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid

C17H18N4O3 — CID 122076993

IUPAC1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C17H18N4O3/c22-16(23)13-6-8-21(9-7-13)17(24)20-14-10-18-15(19-11-14)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,24)(H,22,23)
InChIKeyOWAICBJAAVHSAN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.47
Rot. Bonds3

About 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid

1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122076993) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122076993
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C17H18N4O3/c22-16(23)13-6-8-21(9-7-13)17(24)20-14-10-18-15(19-11-14)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,24)(H,22,23)
InChIKeyOWAICBJAAVHSAN-UHFFFAOYSA-N
XLogP2.47
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
1-(quinolin-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032131
1-cyclopropyl-N-(2-phenylpyrimidin-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxamide
CID 127623587
cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 146121724
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818
1-(2-nitrophenyl)-N-(2-phenylpyrimidin-5-yl)piperidine-4-carboxamide
CID 134009397
1-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122090082
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid (CID 122076993) is 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cnc(-c3ccccc3)nc2)CC1.
What is the InChIKey of 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is OWAICBJAAVHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-16(23)13-6-8-21(9-7-13)17(24)20-14-10-18-15(19-11-14)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,20,24)(H,22,23).
What are the key properties of 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).