2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile

C23H23N5O — CID 11246131

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O
InChIInChI=1S/C23H23N5O/c24-13-18-9-4-5-10-19(18)15-28-22(29)21(17-7-2-1-3-8-17)14-26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,14,20H,6,11-12,15-16,25H2/t20-/m1/s1
InChIKeyOWYLOIDRWNJCEP-HXUWFJFHSA-N
MW385.47 g/mol
LogP2.76
Rot. Bonds4

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

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11246131) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID11246131
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O
InChIInChI=1S/C23H23N5O/c24-13-18-9-4-5-10-19(18)15-28-22(29)21(17-7-2-1-3-8-17)14-26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,14,20H,6,11-12,15-16,25H2/t20-/m1/s1
InChIKeyOWYLOIDRWNJCEP-HXUWFJFHSA-N
XLogP2.76
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.76
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]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile (CID 11246131) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is OWYLOIDRWNJCEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O/c24-13-18-9-4-5-10-19(18)15-28-22(29)21(17-7-2-1-3-8-17)14-26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,14,20H,6,11-12,15-16,25H2/t20-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.76, 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]-6-oxo-5-phenylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11246131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).