5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one

C23H42N2OS — CID 3108078

IUPAC5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCCCCCCCCCCCCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C23H42N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)24-23(27-4)25(3)22(21)26/h5-19H2,1-4H3
InChIKeyVPTKCMLLGPYJOA-UHFFFAOYSA-N
MW394.67 g/mol
LogP6.83
Rot. Bonds16

About 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one

5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 3108078) has the molecular formula C23H42N2OS and a molecular weight of 394.67 g/mol. Its IUPAC name is 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
PubChem CID3108078
Molecular FormulaC23H42N2OS
Molecular Weight394.67 g/mol
Exact Mass394.30
IUPAC Name5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one
SMILESCCCCCCCCCCCCCCCCc1c(C)nc(SC)n(C)c1=O
InChIInChI=1S/C23H42N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)24-23(27-4)25(3)22(21)26/h5-19H2,1-4H3
InChIKeyVPTKCMLLGPYJOA-UHFFFAOYSA-N
XLogP6.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4H-Cycloheptapyrimidin-4-one, 3,5,6,7,8,9-hexahydro-2-(methylthio)-
CID 135618188
2-(Methylsulfanyl)-3-(prop-2-en-1-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 341216
4-methyl-2-methylsulfanyl-5-octyl-1H-pyrimidin-6-one
CID 135793889
5-Hexadecyl-3,6-dimethylpyrimidin-4-one
CID 291995
3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 23155891
Potassium 3-methyl-4-oxo-3,4,5,6,7,8-hexahydroquinazoline-2-thiolate
CID 23701452
7-Methyl-6-pentyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67962773
4-ethyl-2-methylsulfanyl-5-octyl-1H-pyrimidin-6-one
CID 136403878
5-heptyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 136416725
3,6-Dimethyl-2-methylsulfanyl-5-(3-oxobutyl)pyrimidin-4-one
CID 14914002
3-Butyl-6-methyl-5-octylpyrimidin-4-one
CID 53350165
3,6-Dimethyl-2-methylsulfanyl-5-pentylpyrimidin-4-one
CID 121002083

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one (CID 3108078) is 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one is CCCCCCCCCCCCCCCCc1c(C)nc(SC)n(C)c1=O.
What is the InChIKey of 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is VPTKCMLLGPYJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)24-23(27-4)25(3)22(21)26/h5-19H2,1-4H3.
What are the key properties of 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one?
5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 394.67 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-3,6-dimethyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 3108078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).