4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C11H9N3O2S — CID 15142036

IUPAC4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccco2)c(C#N)c(=O)n1C
InChIInChI=1S/C11H9N3O2S/c1-14-10(15)7(6-12)9(13-11(14)17-2)8-4-3-5-16-8/h3-5H,1-2H3
InChIKeyJVTMMAYBELQCII-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.63
Rot. Bonds2

About 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 15142036) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID15142036
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccco2)c(C#N)c(=O)n1C
InChIInChI=1S/C11H9N3O2S/c1-14-10(15)7(6-12)9(13-11(14)17-2)8-4-3-5-16-8/h3-5H,1-2H3
InChIKeyJVTMMAYBELQCII-UHFFFAOYSA-N
XLogP1.63
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 15142036) is 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccco2)c(C#N)c(=O)n1C.
What is the InChIKey of 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is JVTMMAYBELQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-14-10(15)7(6-12)9(13-11(14)17-2)8-4-3-5-16-8/h3-5H,1-2H3.
What are the key properties of 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 247.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 15142036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).