2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile

C20H17N3O2S — CID 69220498

IUPAC2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3O2S/c1-3-25-16-11-9-14(10-12-16)18-22-19(26-2)17(13-21)20(24)23(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyGTFMMDGDBLHQQO-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.89
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile

2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile (PubChem CID 69220498) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
PubChem CID69220498
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17N3O2S/c1-3-25-16-11-9-14(10-12-16)18-22-19(26-2)17(13-21)20(24)23(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyGTFMMDGDBLHQQO-UHFFFAOYSA-N
XLogP3.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile (CID 69220498) is 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile is CCOc1ccc(-c2nc(SC)c(C#N)c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
The InChIKey is GTFMMDGDBLHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-3-25-16-11-9-14(10-12-16)18-22-19(26-2)17(13-21)20(24)23(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile?
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 69220498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).