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

C18H13N3OS — CID 101358970

IUPAC4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C18H13N3OS/c1-23-18-15(11-19)17(22)20-16(21-18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)
InChIKeyOJURYOCWQPMMLJ-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.70
Rot. Bonds3

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

4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 101358970) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID101358970
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C18H13N3OS/c1-23-18-15(11-19)17(22)20-16(21-18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22)
InChIKeyOJURYOCWQPMMLJ-UHFFFAOYSA-N
XLogP3.70
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile (CID 101358970) is 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is OJURYOCWQPMMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-23-18-15(11-19)17(22)20-16(21-18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21,22).
What are the key properties of 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile?
4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 101358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).