2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

C21H19N3O2S — CID 71525064

IUPAC2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(SCc2ccccc2)nc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C21H19N3O2S/c1-3-26-20-18(13-22)19(16-9-11-17(25-2)12-10-16)23-21(24-20)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyQLSYFZSYRRGBJH-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.71
Rot. Bonds7

About 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 71525064) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID71525064
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(SCc2ccccc2)nc(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C21H19N3O2S/c1-3-26-20-18(13-22)19(16-9-11-17(25-2)12-10-16)23-21(24-20)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3
InChIKeyQLSYFZSYRRGBJH-UHFFFAOYSA-N
XLogP4.71
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (CID 71525064) is 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is CCOc1nc(SCc2ccccc2)nc(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is QLSYFZSYRRGBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-3-26-20-18(13-22)19(16-9-11-17(25-2)12-10-16)23-21(24-20)27-14-15-7-5-4-6-8-15/h4-12H,3,14H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-ethoxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71525064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).