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

C21H26N2O2S — CID 166606495

IUPAC4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(CCC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H26N2O2S/c1-15-18(13-12-16-8-4-2-5-9-16)22-21(23-20(15)25)26-14-19(24)17-10-6-3-7-11-17/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,22,23,25)
InChIKeyCVPQVQFSKWFHLW-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.57
Rot. Bonds7

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

4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 166606495) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID166606495
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(CCC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H26N2O2S/c1-15-18(13-12-16-8-4-2-5-9-16)22-21(23-20(15)25)26-14-19(24)17-10-6-3-7-11-17/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,22,23,25)
InChIKeyCVPQVQFSKWFHLW-UHFFFAOYSA-N
XLogP4.57
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclohexylethyl)-5-ethyl-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 166606650
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135955700
2-cyclopentylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
CID 135499672
N-(4-hydroxy-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)acetamide
CID 739321
2-cyclohexylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135439578
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 135439347
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 7250949
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1153948

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 166606495) is 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is Cc1c(CCC2CCCCC2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CVPQVQFSKWFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15-18(13-12-16-8-4-2-5-9-16)22-21(23-20(15)25)26-14-19(24)17-10-6-3-7-11-17/h3,6-7,10-11,16H,2,4-5,8-9,12-14H2,1H3,(H,22,23,25).
What are the key properties of 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 370.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166606495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).