2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

C19H23N5O — CID 11359671

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H23N5O/c1-2-14-11-22-19(23-9-5-8-17(21)13-23)24(18(14)25)12-16-7-4-3-6-15(16)10-20/h3-4,6-7,11,17H,2,5,8-9,12-13,21H2,1H3/t17-/m1/s1
InChIKeyPAPYYFCVASKGEJ-QGZVFWFLSA-N
MW337.43 g/mol
LogP1.65
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11359671) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11359671
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H23N5O/c1-2-14-11-22-19(23-9-5-8-17(21)13-23)24(18(14)25)12-16-7-4-3-6-15(16)10-20/h3-4,6-7,11,17H,2,5,8-9,12-13,21H2,1H3/t17-/m1/s1
InChIKeyPAPYYFCVASKGEJ-QGZVFWFLSA-N
XLogP1.65
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Alogliptin
CID 11450633
Trelagliptin
CID 15983988
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Bromo-6-Oxopyrimidin-1(6h)-Yl}methyl)benzonitrile
CID 11246214
Fotagliptin
CID 53258570
2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
CID 118796696
2-[[8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile
CID 118796697
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
2-((6-(3-Amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)benzonitrile
CID 11163584
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-5-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11246131
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11359671) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is CCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is PAPYYFCVASKGEJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N5O/c1-2-14-11-22-19(23-9-5-8-17(21)13-23)24(18(14)25)12-16-7-4-3-6-15(16)10-20/h3-4,6-7,11,17H,2,5,8-9,12-13,21H2,1H3/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 1.65, 4 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]-5-ethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11359671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).