2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C21H18ClN3O2S — CID 135552431

IUPAC2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCCCCOc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C21H18ClN3O2S/c22-16-8-10-17(11-9-16)27-12-4-5-13-28-21-24-19(15-6-2-1-3-7-15)18(14-23)20(26)25-21/h1-3,6-11H,4-5,12-13H2,(H,24,25,26)
InChIKeyOEUJBIBQBKIKPG-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.91
Rot. Bonds8

About 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135552431) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135552431
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCCCCOc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C21H18ClN3O2S/c22-16-8-10-17(11-9-16)27-12-4-5-13-28-21-24-19(15-6-2-1-3-7-15)18(14-23)20(26)25-21/h1-3,6-11H,4-5,12-13H2,(H,24,25,26)
InChIKeyOEUJBIBQBKIKPG-UHFFFAOYSA-N
XLogP4.91
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133
4-(4-chlorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667194
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 10411893
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135552431) is 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCCCCOc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is OEUJBIBQBKIKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-16-8-10-17(11-9-16)27-12-4-5-13-28-21-24-19(15-6-2-1-3-7-15)18(14-23)20(26)25-21/h1-3,6-11H,4-5,12-13H2,(H,24,25,26).
What are the key properties of 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 411.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135552431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).