2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile

C23H23N3O4S — CID 163304005

IUPAC2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3C)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H23N3O4S/c1-13-7-6-8-15(14(13)2)12-31-23-25-20(17(11-24)22(27)26-23)16-9-18(28-3)21(30-5)19(10-16)29-4/h6-10H,12H2,1-5H3,(H,25,26,27)
InChIKeyDSNNUCOKEBTVIM-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.24
Rot. Bonds7

About 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile

2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 163304005) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID163304005
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3C)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H23N3O4S/c1-13-7-6-8-15(14(13)2)12-31-23-25-20(17(11-24)22(27)26-23)16-9-18(28-3)21(30-5)19(10-16)29-4/h6-10H,12H2,1-5H3,(H,25,26,27)
InChIKeyDSNNUCOKEBTVIM-UHFFFAOYSA-N
XLogP4.24
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.24
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 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile (CID 163304005) is 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3cccc(C)c3C)[nH]c(=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is DSNNUCOKEBTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-13-7-6-8-15(14(13)2)12-31-23-25-20(17(11-24)22(27)26-23)16-9-18(28-3)21(30-5)19(10-16)29-4/h6-10H,12H2,1-5H3,(H,25,26,27).
What are the key properties of 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile?
2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 437.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)methylsulfanyl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 163304005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).