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

C13H9N7OS — CID 168589511

IUPAC2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3nn[nH]n3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9N7OS/c1-22-13-15-10(9(6-14)12(21)16-13)7-3-2-4-8(5-7)11-17-19-20-18-11/h2-5H,1H3,(H,15,16,21)(H,17,18,19,20)
InChIKeyPERIQWRVBKBSFM-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.21
Rot. Bonds3

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

2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168589511) has the molecular formula C13H9N7OS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168589511
Molecular FormulaC13H9N7OS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(-c3nn[nH]n3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H9N7OS/c1-22-13-15-10(9(6-14)12(21)16-13)7-3-2-4-8(5-7)11-17-19-20-18-11/h2-5H,1H3,(H,15,16,21)(H,17,18,19,20)
InChIKeyPERIQWRVBKBSFM-UHFFFAOYSA-N
XLogP1.21
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1H-pyrazol-4-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588660
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
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-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
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-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587631

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile (CID 168589511) is 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(-c3nn[nH]n3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is PERIQWRVBKBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7OS/c1-22-13-15-10(9(6-14)12(21)16-13)7-3-2-4-8(5-7)11-17-19-20-18-11/h2-5H,1H3,(H,15,16,21)(H,17,18,19,20).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 311.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).