(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile

C16H16N4O — CID 84818371

IUPAC(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
SMILESN#C/C=C/c1c(N2CCCCC2)nc2ccccn2c1=O
InChIInChI=1S/C16H16N4O/c17-9-6-7-13-15(19-10-3-1-4-11-19)18-14-8-2-5-12-20(14)16(13)21/h2,5-8,12H,1,3-4,10-11H2/b7-6+
InChIKeyRNALXLOIHLDYDY-VOTSOKGWSA-N
MW280.33 g/mol
LogP2.22
Rot. Bonds2

About (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile

(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile (PubChem CID 84818371) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
PubChem CID84818371
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
SMILESN#C/C=C/c1c(N2CCCCC2)nc2ccccn2c1=O
InChIInChI=1S/C16H16N4O/c17-9-6-7-13-15(19-10-3-1-4-11-19)18-14-8-2-5-12-20(14)16(13)21/h2,5-8,12H,1,3-4,10-11H2/b7-6+
InChIKeyRNALXLOIHLDYDY-VOTSOKGWSA-N
XLogP2.22
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3484874
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 92846363
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522
2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
(5Z)-3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6367764
3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3280241
5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316317
3-heptyl-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348170
(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529855
2-[4-oxo-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3342062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile (CID 84818371) is (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile is N#C/C=C/c1c(N2CCCCC2)nc2ccccn2c1=O.
What is the InChIKey of (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile?
The InChIKey is RNALXLOIHLDYDY-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N4O/c17-9-6-7-13-15(19-10-3-1-4-11-19)18-14-8-2-5-12-20(14)16(13)21/h2,5-8,12H,1,3-4,10-11H2/b7-6+.
What are the key properties of (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile?
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile has a molecular weight of 280.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 84818371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).