1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one

C17H15N3O — CID 123306183

IUPAC1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one
SMILESO=C1CCCCN1c1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C17H15N3O/c21-16-8-4-5-11-20(16)17-18-12-15(13-19-17)10-9-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8,11H2
InChIKeyHMJLZUMLAUAWNT-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.39
Rot. Bonds1

About 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one

1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one (PubChem CID 123306183) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one
PubChem CID123306183
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one
SMILESO=C1CCCCN1c1ncc(C#Cc2ccccc2)cn1
InChIInChI=1S/C17H15N3O/c21-16-8-4-5-11-20(16)17-18-12-15(13-19-17)10-9-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8,11H2
InChIKeyHMJLZUMLAUAWNT-UHFFFAOYSA-N
XLogP2.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
oxophosphanium;2-phenylethynylbenzene
CID 161111354
3-(2-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one
CID 67510438
1-(5-methyl-2-pyridinyl)piperidin-2-one
CID 58622812
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-[2-(2-oxopiperidin-1-yl)phenoxy]acetic acid
CID 63746544
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-3-phenylpropanamide
CID 90551083
1-[2-(hydroxymethyl)phenyl]piperidin-2-one
CID 100933154
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557
1-(4-aminophenyl)piperidin-2-one
CID 11458178
2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551070

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one?
The IUPAC name of 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one (CID 123306183) is 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one.
What is the SMILES notation for 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one?
The canonical SMILES for 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one is O=C1CCCCN1c1ncc(C#Cc2ccccc2)cn1.
What is the InChIKey of 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one?
The InChIKey is HMJLZUMLAUAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c21-16-8-4-5-11-20(16)17-18-12-15(13-19-17)10-9-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8,11H2.
What are the key properties of 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one?
1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one has a molecular weight of 277.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenylethynyl)pyrimidin-2-yl]piperidin-2-one is sourced from PubChem (CID 123306183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).