2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane

C19H27N5O — CID 158966488

IUPAC2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
SMILESC.CN1CN(Cc2ccccc2C#N)C(N2CCCC(N)C2)=CC1=O
InChIInChI=1S/C18H23N5O.CH4/c1-21-13-23(11-15-6-3-2-5-14(15)10-19)17(9-18(21)24)22-8-4-7-16(20)12-22;/h2-3,5-6,9,16H,4,7-8,11-13,20H2,1H3;1H4
InChIKeyJNGQBDYOPUHMAF-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.69
Rot. Bonds3

About 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane

2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane (PubChem CID 158966488) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane.

Molecular Properties

Compound Name2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
PubChem CID158966488
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
SMILESC.CN1CN(Cc2ccccc2C#N)C(N2CCCC(N)C2)=CC1=O
InChIInChI=1S/C18H23N5O.CH4/c1-21-13-23(11-15-6-3-2-5-14(15)10-19)17(9-18(21)24)22-8-4-7-16(20)12-22;/h2-3,5-6,9,16H,4,7-8,11-13,20H2,1H3;1H4
InChIKeyJNGQBDYOPUHMAF-UHFFFAOYSA-N
XLogP1.69
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane with MolForge

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Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
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]-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-[[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-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716
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-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane?
The IUPAC name of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane (CID 158966488) is 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane.
What is the SMILES notation for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane?
The canonical SMILES for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane is C.CN1CN(Cc2ccccc2C#N)C(N2CCCC(N)C2)=CC1=O.
What is the InChIKey of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane?
The InChIKey is JNGQBDYOPUHMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.CH4/c1-21-13-23(11-15-6-3-2-5-14(15)10-19)17(9-18(21)24)22-8-4-7-16(20)12-22;/h2-3,5-6,9,16H,4,7-8,11-13,20H2,1H3;1H4.
What are the key properties of 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane?
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane has a molecular weight of 341.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane is sourced from PubChem (CID 158966488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).