5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C8H8F3IN2OS — CID 116617228

IUPAC5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCSC(F)(F)F)c(=O)c1I
InChIInChI=1S/C8H8F3IN2OS/c1-5-6(12)7(15)14(4-13-5)2-3-16-8(9,10)11/h4H,2-3H2,1H3
InChIKeyCBHAPGBFMQBBBW-UHFFFAOYSA-N
MW364.13 g/mol
LogP2.41
Rot. Bonds3

About 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 116617228) has the molecular formula C8H8F3IN2OS and a molecular weight of 364.13 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID116617228
Molecular FormulaC8H8F3IN2OS
Molecular Weight364.13 g/mol
Exact Mass363.94
IUPAC Name5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCSC(F)(F)F)c(=O)c1I
InChIInChI=1S/C8H8F3IN2OS/c1-5-6(12)7(15)14(4-13-5)2-3-16-8(9,10)11/h4H,2-3H2,1H3
InChIKeyCBHAPGBFMQBBBW-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-2-(ethylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3h)-one
CID 138756320
2,3-Dimethyl-5-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 167070152
3-(2,2-Difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341090
5-Iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66341775
5-Iodo-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66343118
5-Iodo-6-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517831
5-Bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617225
5-Fluoro-6-methyl-3-[2-(trifluoromethylsulfinyl)ethyl]pyrimidin-4-one
CID 167973603
5-Iodo-6-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66341319
5-Iodo-6-methyl-3-(2-sulfanylethyl)pyrimidin-4-one
CID 80030636
5-Iodo-6-methyl-3-(3-sulfanylpropyl)pyrimidin-4-one
CID 80031197
5-Iodo-6-methyl-3-(4-sulfanylbutyl)pyrimidin-4-one
CID 80031308

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 116617228) is 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is Cc1ncn(CCSC(F)(F)F)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is CBHAPGBFMQBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2OS/c1-5-6(12)7(15)14(4-13-5)2-3-16-8(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 364.13 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116617228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).