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

C19H21N5O — CID 11461807

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESC=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H21N5O/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/h2-4,6-7,11,17H,1,5,8-9,12-13,21H2/t17-/m1/s1
InChIKeyMDASXAFCDDZWDX-QGZVFWFLSA-N
MW335.41 g/mol
LogP1.73
Rot. Bonds4

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

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11461807) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11461807
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESC=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H21N5O/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/h2-4,6-7,11,17H,1,5,8-9,12-13,21H2/t17-/m1/s1
InChIKeyMDASXAFCDDZWDX-QGZVFWFLSA-N
XLogP1.73
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11461807) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is MDASXAFCDDZWDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N5O/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/h2-4,6-7,11,17H,1,5,8-9,12-13,21H2/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 1.73, 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-ethenyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11461807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).