2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H11N3O2S — CID 118725942

IUPAC2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C13H11N3O2S/c1-18-9-5-3-4-8(6-9)11-15-12(17)10(7-14)13(16-11)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyVSVAIUKHFKSTIR-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 118725942) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID118725942
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C13H11N3O2S/c1-18-9-5-3-4-8(6-9)11-15-12(17)10(7-14)13(16-11)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyVSVAIUKHFKSTIR-UHFFFAOYSA-N
XLogP2.04
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 118725942) is 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cccc(-c2nc(SC)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VSVAIUKHFKSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-18-9-5-3-4-8(6-9)11-15-12(17)10(7-14)13(16-11)19-2/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 118725942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).