2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile

C23H23N3O2S — CID 15957722

IUPAC2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2C#N)c1
InChIInChI=1S/C23H23N3O2S/c1-14(2)20-21(27)25-23(28)26(13-18-8-6-5-7-17(18)12-24)22(20)29-19-10-15(3)9-16(4)11-19/h5-11,14H,13H2,1-4H3,(H,25,27,28)
InChIKeyQHSXEDAZHZBWAK-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.35
Rot. Bonds5

About 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile

2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile (PubChem CID 15957722) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
PubChem CID15957722
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2C#N)c1
InChIInChI=1S/C23H23N3O2S/c1-14(2)20-21(27)25-23(28)26(13-18-8-6-5-7-17(18)12-24)22(20)29-19-10-15(3)9-16(4)11-19/h5-11,14H,13H2,1-4H3,(H,25,27,28)
InChIKeyQHSXEDAZHZBWAK-UHFFFAOYSA-N
XLogP4.35
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile (CID 15957722) is 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile is Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is QHSXEDAZHZBWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14(2)20-21(27)25-23(28)26(13-18-8-6-5-7-17(18)12-24)22(20)29-19-10-15(3)9-16(4)11-19/h5-11,14H,13H2,1-4H3,(H,25,27,28).
What are the key properties of 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile?
2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 405.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15957722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).