2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile

C23H23N5O — CID 11188314

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C23H23N5O/c24-14-18-9-4-5-10-19(18)15-28-22(29)13-21(17-7-2-1-3-8-17)26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,13,20H,6,11-12,15-16,25H2/t20-/m1/s1
InChIKeyAXTAKMISOCFYNR-HXUWFJFHSA-N
MW385.47 g/mol
LogP2.76
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11188314) 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-4-phenylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID11188314
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C23H23N5O/c24-14-18-9-4-5-10-19(18)15-28-22(29)13-21(17-7-2-1-3-8-17)26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,13,20H,6,11-12,15-16,25H2/t20-/m1/s1
InChIKeyAXTAKMISOCFYNR-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-4-phenylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile (CID 11188314) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc(-c2ccccc2)cc1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is AXTAKMISOCFYNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O/c24-14-18-9-4-5-10-19(18)15-28-22(29)13-21(17-7-2-1-3-8-17)26-23(28)27-12-6-11-20(25)16-27/h1-5,7-10,13,20H,6,11-12,15-16,25H2/t20-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-phenylpyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxo-4-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-4-phenylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11188314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).