4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H11N3O2S — CID 135483264

IUPAC4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-18-9-5-3-8(4-6-9)11-10(7-14)12(17)16-13(15-11)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyKMDPRYSSYDGWJW-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.04
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135483264) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135483264
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H11N3O2S/c1-18-9-5-3-8(4-6-9)11-10(7-14)12(17)16-13(15-11)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyKMDPRYSSYDGWJW-UHFFFAOYSA-N
XLogP2.04
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-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-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
2-methylsulfanyl-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587492
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135483264) is 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KMDPRYSSYDGWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-18-9-5-3-8(4-6-9)11-10(7-14)12(17)16-13(15-11)19-2/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135483264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).