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

C15H11N5O2S — CID 168588594

IUPAC4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3nc(C)no3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5O2S/c1-8-17-14(22-20-8)10-5-3-4-9(6-10)12-11(7-16)13(21)19-15(18-12)23-2/h3-6H,1-2H3,(H,18,19,21)
InChIKeyYWYNENIAXRQXNW-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.39
Rot. Bonds3

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

4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588594) has the molecular formula C15H11N5O2S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588594
Molecular FormulaC15H11N5O2S
Molecular Weight325.35 g/mol
Exact Mass325.06
IUPAC Name4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3nc(C)no3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H11N5O2S/c1-8-17-14(22-20-8)10-5-3-4-9(6-10)12-11(7-16)13(21)19-15(18-12)23-2/h3-6H,1-2H3,(H,18,19,21)
InChIKeyYWYNENIAXRQXNW-UHFFFAOYSA-N
XLogP2.39
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588594) is 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(-c3nc(C)no3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YWYNENIAXRQXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2S/c1-8-17-14(22-20-8)10-5-3-4-9(6-10)12-11(7-16)13(21)19-15(18-12)23-2/h3-6H,1-2H3,(H,18,19,21).
What are the key properties of 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 325.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).