2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid

C17H16ClN3O3 — CID 138641934

IUPAC2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(Cl)cc2)N(c2ncccn2)C1=O
InChIInChI=1S/C17H16ClN3O3/c18-13-5-2-11(3-6-13)14-7-4-12(10-15(22)23)16(24)21(14)17-19-8-1-9-20-17/h1-3,5-6,8-9,12,14H,4,7,10H2,(H,22,23)
InChIKeyKDNZDLFPKGUSOE-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.09
Rot. Bonds4

About 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid

2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid (PubChem CID 138641934) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid
PubChem CID138641934
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(Cl)cc2)N(c2ncccn2)C1=O
InChIInChI=1S/C17H16ClN3O3/c18-13-5-2-11(3-6-13)14-7-4-12(10-15(22)23)16(24)21(14)17-19-8-1-9-20-17/h1-3,5-6,8-9,12,14H,4,7,10H2,(H,22,23)
InChIKeyKDNZDLFPKGUSOE-UHFFFAOYSA-N
XLogP3.09
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
CID 138641350
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
CID 138642035
2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
CID 170300097
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
CID 138641547
chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
CID 145381931
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
(2R,5S)-5-[3-(4-chlorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-N-ethyl-2-phenylpiperidine-1-carboxamide
CID 71289194
3-[(4-chlorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
CID 2940398
2-[2-(4-chlorophenyl)azepan-1-yl]acetic acid
CID 119135905
2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)acetic acid
CID 79740284
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 4673056
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591329

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid (CID 138641934) is 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid is O=C(O)CC1CCC(c2ccc(Cl)cc2)N(c2ncccn2)C1=O.
What is the InChIKey of 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid?
The InChIKey is KDNZDLFPKGUSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-13-5-2-11(3-6-13)14-7-4-12(10-15(22)23)16(24)21(14)17-19-8-1-9-20-17/h1-3,5-6,8-9,12,14H,4,7,10H2,(H,22,23).
What are the key properties of 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid?
2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 345.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 138641934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).