6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one

C9H7F7N2OS — CID 138756380

IUPAC6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(C(F)(F)C(F)(F)C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C9H7F7N2OS/c1-18-5(19)3-4(17-6(18)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyCMQSZNFJTQBHLB-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.79
Rot. Bonds3

About 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one

6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 138756380) has the molecular formula C9H7F7N2OS and a molecular weight of 324.22 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID138756380
Molecular FormulaC9H7F7N2OS
Molecular Weight324.22 g/mol
Exact Mass324.02
IUPAC Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(C(F)(F)C(F)(F)C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C9H7F7N2OS/c1-18-5(19)3-4(17-6(18)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyCMQSZNFJTQBHLB-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 1486660
Potassium 4-(heptafluoropropyl)-1-methyl-6oxo-1,6-dihydropyrimidin-2-olate
CID 138756377
7-(1,1,2,2,3,3,3-Heptafluoropropyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 10519708
3-Methyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 22406431
3-Ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 139907811
1-Methyl-2-methylsulfanyl-6-propylpyrimidin-4-one
CID 45141530
3-Methyl-2-methylsulfanyl-6-propylpyrimidin-4-one
CID 22406451

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 138756380) is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(C(F)(F)C(F)(F)C(F)(F)F)cc(=O)n1C.
What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is CMQSZNFJTQBHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7N2OS/c1-18-5(19)3-4(17-6(18)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3.
What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 324.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 138756380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).