2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile

C17H19N5O — CID 11392716

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O
InChIInChI=1S/C17H19N5O/c18-10-13-4-1-2-5-14(13)11-22-16(23)7-8-20-17(22)21-9-3-6-15(19)12-21/h1-2,4-5,7-8,15H,3,6,9,11-12,19H2/t15-/m1/s1
InChIKeyPOHSBHIAGHYTOC-OAHLLOKOSA-N
MW309.37 g/mol
LogP1.09
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11392716) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11392716
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O
InChIInChI=1S/C17H19N5O/c18-10-13-4-1-2-5-14(13)11-22-16(23)7-8-20-17(22)21-9-3-6-15(19)12-21/h1-2,4-5,7-8,15H,3,6,9,11-12,19H2/t15-/m1/s1
InChIKeyPOHSBHIAGHYTOC-OAHLLOKOSA-N
XLogP1.09
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
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)-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-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11392716) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nccc1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is POHSBHIAGHYTOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N5O/c18-10-13-4-1-2-5-14(13)11-22-16(23)7-8-20-17(22)21-9-3-6-15(19)12-21/h1-2,4-5,7-8,15H,3,6,9,11-12,19H2/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11392716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).