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

C25H24N6O2 — CID 11487504

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C25H24N6O2/c26-13-18-6-1-3-8-20(18)15-30-23(29-11-5-10-22(28)17-29)12-24(32)31(25(30)33)16-21-9-4-2-7-19(21)14-27/h1-4,6-9,12,22H,5,10-11,15-17,28H2/t22-/m1/s1
InChIKeyKVIRZRAVCGZEMX-JOCHJYFZSA-N
MW440.51 g/mol
LogP1.78
Rot. Bonds5

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

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11487504) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11487504
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C25H24N6O2/c26-13-18-6-1-3-8-20(18)15-30-23(29-11-5-10-22(28)17-29)12-24(32)31(25(30)33)16-21-9-4-2-7-19(21)14-27/h1-4,6-9,12,22H,5,10-11,15-17,28H2/t22-/m1/s1
InChIKeyKVIRZRAVCGZEMX-JOCHJYFZSA-N
XLogP1.78
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 11487504) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is KVIRZRAVCGZEMX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-13-18-6-1-3-8-20(18)15-30-23(29-11-5-10-22(28)17-29)12-24(32)31(25(30)33)16-21-9-4-2-7-19(21)14-27/h1-4,6-9,12,22H,5,10-11,15-17,28H2/t22-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 440.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11487504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).