(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one

C20H26N2OS — CID 135524590

IUPAC(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
SMILESCc1cccc(/C=C2/N=C(SC3CCCCC3)NC(=O)C2(C)C)c1
InChIInChI=1S/C20H26N2OS/c1-14-8-7-9-15(12-14)13-17-20(2,3)18(23)22-19(21-17)24-16-10-5-4-6-11-16/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,21,22,23)/b17-13+
InChIKeyMZVWLCPMLIUIFU-GHRIWEEISA-N
MW342.51 g/mol
LogP4.91
Rot. Bonds2

About (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one

(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one (PubChem CID 135524590) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
PubChem CID135524590
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one
SMILESCc1cccc(/C=C2/N=C(SC3CCCCC3)NC(=O)C2(C)C)c1
InChIInChI=1S/C20H26N2OS/c1-14-8-7-9-15(12-14)13-17-20(2,3)18(23)22-19(21-17)24-16-10-5-4-6-11-16/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,21,22,23)/b17-13+
InChIKeyMZVWLCPMLIUIFU-GHRIWEEISA-N
XLogP4.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one 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 (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one?
The IUPAC name of (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one (CID 135524590) is (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one.
What is the SMILES notation for (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one?
The canonical SMILES for (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one is Cc1cccc(/C=C2/N=C(SC3CCCCC3)NC(=O)C2(C)C)c1.
What is the InChIKey of (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one?
The InChIKey is MZVWLCPMLIUIFU-GHRIWEEISA-N. The full InChI is InChI=1S/C20H26N2OS/c1-14-8-7-9-15(12-14)13-17-20(2,3)18(23)22-19(21-17)24-16-10-5-4-6-11-16/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,21,22,23)/b17-13+.
What are the key properties of (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one?
(4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one has a molecular weight of 342.51 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclohexylsulfanyl-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-1H-pyrimidin-6-one is sourced from PubChem (CID 135524590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).