2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile

C21H26N4O — CID 143251525

IUPAC2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCCCC1
InChIInChI=1S/C21H26N4O/c22-15-17-8-2-3-9-18(17)16-25-20(23-11-5-1-6-12-23)14-19-10-4-7-13-24(19)21(25)26/h2-3,8-9,14,19H,1,4-7,10-13,16H2
InChIKeyUFQCMNLDCFXJMJ-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.68
Rot. Bonds3

About 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile

2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile (PubChem CID 143251525) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
PubChem CID143251525
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCCCC1
InChIInChI=1S/C21H26N4O/c22-15-17-8-2-3-9-18(17)16-25-20(23-11-5-1-6-12-23)14-19-10-4-7-13-24(19)21(25)26/h2-3,8-9,14,19H,1,4-7,10-13,16H2
InChIKeyUFQCMNLDCFXJMJ-UHFFFAOYSA-N
XLogP3.68
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 162028929
2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251522
2-[(1-oxo-3-piperidin-1-yl-[1,2,4]triazino[2,1-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251511
ethane;2-[(6-oxo-8-piperidin-1-yl-4H-pyrimido[1,2-c]pyrimidin-7-yl)methyl]benzonitrile
CID 143251518
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 66856510
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 67122501
2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845865
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile (CID 143251525) is 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCCCC1.
What is the InChIKey of 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile?
The InChIKey is UFQCMNLDCFXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c22-15-17-8-2-3-9-18(17)16-25-20(23-11-5-1-6-12-23)14-19-10-4-7-13-24(19)21(25)26/h2-3,8-9,14,19H,1,4-7,10-13,16H2.
What are the key properties of 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile?
2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile has a molecular weight of 350.47 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 143251525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).