2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile

C21H18ClN3OS — CID 71719549

IUPAC2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile
SMILESCCCn1c(SCc2ccccc2)nc(-c2cccc(Cl)c2)c(C#N)c1=O
InChIInChI=1S/C21H18ClN3OS/c1-2-11-25-20(26)18(13-23)19(16-9-6-10-17(22)12-16)24-21(25)27-14-15-7-4-3-5-8-15/h3-10,12H,2,11,14H2,1H3
InChIKeyUHWORHNQTCCBBD-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.14
Rot. Bonds6

About 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile (PubChem CID 71719549) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile
PubChem CID71719549
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile
SMILESCCCn1c(SCc2ccccc2)nc(-c2cccc(Cl)c2)c(C#N)c1=O
InChIInChI=1S/C21H18ClN3OS/c1-2-11-25-20(26)18(13-23)19(16-9-6-10-17(22)12-16)24-21(25)27-14-15-7-4-3-5-8-15/h3-10,12H,2,11,14H2,1H3
InChIKeyUHWORHNQTCCBBD-UHFFFAOYSA-N
XLogP5.14
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile (CID 71719549) is 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile is CCCn1c(SCc2ccccc2)nc(-c2cccc(Cl)c2)c(C#N)c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile?
The InChIKey is UHWORHNQTCCBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-2-11-25-20(26)18(13-23)19(16-9-6-10-17(22)12-16)24-21(25)27-14-15-7-4-3-5-8-15/h3-10,12H,2,11,14H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile has a molecular weight of 395.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71719549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).