1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one

C17H20N4O2 — CID 138634683

IUPAC1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/C1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-15-4-1-2-11-21(15)16(23)6-5-14-7-12-20(13-8-14)17-18-9-3-10-19-17/h1,3-6,9-10,14H,2,7-8,11-13H2/b6-5+
InChIKeySSMCYSMUOKWPJZ-AATRIKPKSA-N
MW312.37 g/mol
LogP1.56
Rot. Bonds3

About 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 138634683) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
PubChem CID138634683
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
SMILESO=C1C=CCCN1C(=O)/C=C/C1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c22-15-4-1-2-11-21(15)16(23)6-5-14-7-12-20(13-8-14)17-18-9-3-10-19-17/h1,3-6,9-10,14H,2,7-8,11-13H2/b6-5+
InChIKeySSMCYSMUOKWPJZ-AATRIKPKSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(1-pyridin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 138670155
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
1-(3-pyrazin-2-ylprop-2-enoyl)-3,4-dihydro-2H-azepin-7-one
CID 155645995
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 111561597
3-(1-pyrimidin-2-ylpiperidin-4-yl)propanoic acid
CID 62216311
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358
prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 86826366
(3R)-N-methyl-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95839521
2,2-diphenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705535
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368
1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrole-2-carboxylic acid
CID 62716926

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 138634683) is 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one is O=C1C=CCCN1C(=O)/C=C/C1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
The InChIKey is SSMCYSMUOKWPJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-15-4-1-2-11-21(15)16(23)6-5-14-7-12-20(13-8-14)17-18-9-3-10-19-17/h1,3-6,9-10,14H,2,7-8,11-13H2/b6-5+.
What are the key properties of 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one?
1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 312.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1-pyrimidin-2-ylpiperidin-4-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 138634683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).