2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C22H21N5O — CID 135577790

IUPAC2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C22H21N5O/c23-15-19-20(18-9-5-2-6-10-18)24-22(25-21(19)28)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28)
InChIKeyPYDYJKXNJBHFEE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.63
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135577790) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135577790
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C22H21N5O/c23-15-19-20(18-9-5-2-6-10-18)24-22(25-21(19)28)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28)
InChIKeyPYDYJKXNJBHFEE-UHFFFAOYSA-N
XLogP2.63
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135577790) is 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PYDYJKXNJBHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-15-19-20(18-9-5-2-6-10-18)24-22(25-21(19)28)27-13-11-26(12-14-27)16-17-7-3-1-4-8-17/h1-10H,11-14,16H2,(H,24,25,28).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).