3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C21H20ClN3OS — CID 18866223

IUPAC3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3OS/c1-2-3-4-14-5-11-17(12-6-14)25-19(15-7-9-16(22)10-8-15)24-20(26)18(13-23)21(25)27/h5-12,19,27H,2-4H2,1H3,(H,24,26)
InChIKeyDXVALYVXZNLZPM-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.98
Rot. Bonds5

About 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18866223) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18866223
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3OS/c1-2-3-4-14-5-11-17(12-6-14)25-19(15-7-9-16(22)10-8-15)24-20(26)18(13-23)21(25)27/h5-12,19,27H,2-4H2,1H3,(H,24,26)
InChIKeyDXVALYVXZNLZPM-UHFFFAOYSA-N
XLogP4.98
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18866223) is 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCCCc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is DXVALYVXZNLZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-2-3-4-14-5-11-17(12-6-14)25-19(15-7-9-16(22)10-8-15)24-20(26)18(13-23)21(25)27/h5-12,19,27H,2-4H2,1H3,(H,24,26).
What are the key properties of 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 397.93 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-(4-chlorophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18866223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).