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

C17H20ClN3OS — CID 118720163

IUPAC4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccccc2Cl)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-7-10-23-16-13(11-19)15(20-17(22)21-16)12-8-5-6-9-14(12)18/h5-6,8-9,15H,2-4,7,10H2,1H3,(H2,20,21,22)
InChIKeyPBHPYVLXXUBFFV-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.74
Rot. Bonds7

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

4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 118720163) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID118720163
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccccc2Cl)NC(=O)N1
InChIInChI=1S/C17H20ClN3OS/c1-2-3-4-7-10-23-16-13(11-19)15(20-17(22)21-16)12-8-5-6-9-14(12)18/h5-6,8-9,15H,2-4,7,10H2,1H3,(H2,20,21,22)
InChIKeyPBHPYVLXXUBFFV-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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Related Compounds

4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720159
4-(4-fluorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720161
4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720162
2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(Z)-3-methylsulfinylprop-2-enyl]piperidine-1-carboxamide
CID 170718513
2-(3-chloro-4-cyanophenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
CID 170718573
2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
CID 170718612
(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
CID 170718687
2-(3-chloro-4-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
CID 174163552
2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
CID 174203910
2-(3-chloro-4-cyanophenyl)-N-(3-methylsulfonylprop-2-enyl)piperidine-1-carboxamide
CID 174208545
1-(2-Benzylsulfanylethyl)-3-[(2-chlorophenyl)methyl]urea
CID 3874204
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 8806825

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 118720163) is 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCCCCCSC1=C(C#N)C(c2ccccc2Cl)NC(=O)N1.
What is the InChIKey of 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is PBHPYVLXXUBFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-2-3-4-7-10-23-16-13(11-19)15(20-17(22)21-16)12-8-5-6-9-14(12)18/h5-6,8-9,15H,2-4,7,10H2,1H3,(H2,20,21,22).
What are the key properties of 4-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-(2-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-(2-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 118720163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).