2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile

C15H11N5OS — CID 168588660

IUPAC2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3cn[nH]c3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5OS/c1-22-15-19-13(12(6-16)14(21)20-15)10-4-2-3-9(5-10)11-7-17-18-8-11/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21)
InChIKeyLJBHMIUMTMJOET-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.42
Rot. Bonds3

About 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168588660) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168588660
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3cn[nH]c3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5OS/c1-22-15-19-13(12(6-16)14(21)20-15)10-4-2-3-9(5-10)11-7-17-18-8-11/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21)
InChIKeyLJBHMIUMTMJOET-UHFFFAOYSA-N
XLogP2.42
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589511
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588594
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 168589611

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile (CID 168588660) is 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(-c3cn[nH]c3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is LJBHMIUMTMJOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-22-15-19-13(12(6-16)14(21)20-15)10-4-2-3-9(5-10)11-7-17-18-8-11/h2-5,7-8H,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 309.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).