4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile

C23H23N3OS — CID 3626605

IUPAC4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCc1nc(SCc2ccc(C#N)cc2)n(C)c(=O)c1Cc1cccc(C)c1
InChIInChI=1S/C23H23N3OS/c1-4-21-20(13-19-7-5-6-16(2)12-19)22(27)26(3)23(25-21)28-15-18-10-8-17(14-24)9-11-18/h5-12H,4,13,15H2,1-3H3
InChIKeyBMYQTHORTJXSJB-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.41
Rot. Bonds6

About 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile

4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 3626605) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID3626605
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCCc1nc(SCc2ccc(C#N)cc2)n(C)c(=O)c1Cc1cccc(C)c1
InChIInChI=1S/C23H23N3OS/c1-4-21-20(13-19-7-5-6-16(2)12-19)22(27)26(3)23(25-21)28-15-18-10-8-17(14-24)9-11-18/h5-12H,4,13,15H2,1-3H3
InChIKeyBMYQTHORTJXSJB-UHFFFAOYSA-N
XLogP4.41
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile 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 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 3626605) is 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is CCc1nc(SCc2ccc(C#N)cc2)n(C)c(=O)c1Cc1cccc(C)c1.
What is the InChIKey of 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BMYQTHORTJXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-4-21-20(13-19-7-5-6-16(2)12-19)22(27)26(3)23(25-21)28-15-18-10-8-17(14-24)9-11-18/h5-12H,4,13,15H2,1-3H3.
What are the key properties of 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-1-methyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3626605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).