4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C14H12ClN3O2S — CID 168588527

IUPAC4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C)cc(CCl)c2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H12ClN3O2S/c1-7-3-8(5-15)12(19)9(4-7)11-10(6-16)13(20)18-14(17-11)21-2/h3-4,19H,5H2,1-2H3,(H,17,18,20)
InChIKeyTZXQETIUJKILFK-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.78
Rot. Bonds3

About 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588527) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588527
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(C)cc(CCl)c2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H12ClN3O2S/c1-7-3-8(5-15)12(19)9(4-7)11-10(6-16)13(20)18-14(17-11)21-2/h3-4,19H,5H2,1-2H3,(H,17,18,20)
InChIKeyTZXQETIUJKILFK-UHFFFAOYSA-N
XLogP2.78
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-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

4-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587559
4-(2-hydroxy-3,5-dimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587606
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
4-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587604
4-(5-bromo-2-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587482
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]boronic acid
CID 168590177
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-4-methylphenyl]boronic acid
CID 168588207
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588527) is 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(C)cc(CCl)c2O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is TZXQETIUJKILFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7-3-8(5-15)12(19)9(4-7)11-10(6-16)13(20)18-14(17-11)21-2/h3-4,19H,5H2,1-2H3,(H,17,18,20).
What are the key properties of 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 321.79 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-2-hydroxy-5-methylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).