4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

C21H26N2O2S — CID 135937855

IUPAC4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)C2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H26N2O2S/c1-14(16-9-5-3-6-10-16)19-15(2)20(25)23-21(22-19)26-13-18(24)17-11-7-4-8-12-17/h4,7-8,11-12,14,16H,3,5-6,9-10,13H2,1-2H3,(H,22,23,25)
InChIKeyYVJJOAQNLHFSJX-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.74
Rot. Bonds6

About 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one

4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135937855) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135937855
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)C2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H26N2O2S/c1-14(16-9-5-3-6-10-16)19-15(2)20(25)23-21(22-19)26-13-18(24)17-11-7-4-8-12-17/h4,7-8,11-12,14,16H,3,5-6,9-10,13H2,1-2H3,(H,22,23,25)
InChIKeyYVJJOAQNLHFSJX-UHFFFAOYSA-N
XLogP4.74
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-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 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135937855) is 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is Cc1c(C(C)C2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YVJJOAQNLHFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(16-9-5-3-6-10-16)19-15(2)20(25)23-21(22-19)26-13-18(24)17-11-7-4-8-12-17/h4,7-8,11-12,14,16H,3,5-6,9-10,13H2,1-2H3,(H,22,23,25).
What are the key properties of 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 370.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135937855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).