2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

C24H25N5O2 — CID 164615695

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O2/c25-14-19-9-4-5-10-20(19)16-28-22(27-12-6-11-21(26)17-27)13-23(30)29(24(28)31)15-18-7-2-1-3-8-18/h1-5,7-10,13,21H,6,11-12,15-17,26H2/t21-/m1/s1
InChIKeyRXUXZIASGJFGBR-OAQYLSRUSA-N
MW415.50 g/mol
LogP1.91
Rot. Bonds5

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 164615695) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID164615695
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O2/c25-14-19-9-4-5-10-20(19)16-28-22(27-12-6-11-21(26)17-27)13-23(30)29(24(28)31)15-18-7-2-1-3-8-18/h1-5,7-10,13,21H,6,11-12,15-17,26H2/t21-/m1/s1
InChIKeyRXUXZIASGJFGBR-OAQYLSRUSA-N
XLogP1.91
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 164615695) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is RXUXZIASGJFGBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N5O2/c25-14-19-9-4-5-10-20(19)16-28-22(27-12-6-11-21(26)17-27)13-23(30)29(24(28)31)15-18-7-2-1-3-8-18/h1-5,7-10,13,21H,6,11-12,15-17,26H2/t21-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 164615695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).