4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C17H20ClN3OS — CID 118720162

IUPAC4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-5-10-23-16-14(11-19)15(20-17(22)21-16)12-6-8-13(18)9-7-12/h6-9,15H,2-5,10H2,1H3,(H2,20,21,22)
InChIKeySKGABILFZZEVPR-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.74
Rot. Bonds7

About 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 118720162) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID118720162
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-5-10-23-16-14(11-19)15(20-17(22)21-16)12-6-8-13(18)9-7-12/h6-9,15H,2-5,10H2,1H3,(H2,20,21,22)
InChIKeySKGABILFZZEVPR-UHFFFAOYSA-N
XLogP4.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 118720162) is 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCCCCCSC1=C(C#N)C(c2ccc(Cl)cc2)NC(=O)N1.
What is the InChIKey of 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is SKGABILFZZEVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-2-3-4-5-10-23-16-14(11-19)15(20-17(22)21-16)12-6-8-13(18)9-7-12/h6-9,15H,2-5,10H2,1H3,(H2,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 349.89 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 118720162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).