2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

C11H8N4OS — CID 136795080

IUPAC2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C11H8N4OS/c1-17-11-14-9(7-3-2-4-13-6-7)8(5-12)10(16)15-11/h2-4,6H,1H3,(H,14,15,16)
InChIKeyMMMWVUMFQPGOJH-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.43
Rot. Bonds2

About 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 136795080) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID136795080
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C11H8N4OS/c1-17-11-14-9(7-3-2-4-13-6-7)8(5-12)10(16)15-11/h2-4,6H,1H3,(H,14,15,16)
InChIKeyMMMWVUMFQPGOJH-UHFFFAOYSA-N
XLogP1.43
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588658
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-6-oxo-4-[3-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588660
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589511
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
4-[3-(4-ethylphenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587787
4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 136795080) is 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is MMMWVUMFQPGOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c1-17-11-14-9(7-3-2-4-13-6-7)8(5-12)10(16)15-11/h2-4,6H,1H3,(H,14,15,16).
What are the key properties of 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 244.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136795080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).