5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

C7H8ClFN2OS — CID 139947526

IUPAC5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C(C)F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H8ClFN2OS/c1-3(9)5-4(8)6(12)11-7(10-5)13-2/h3H,1-2H3,(H,10,11,12)
InChIKeyJFKUFVJJOMNNQP-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.18
Rot. Bonds2

About 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 139947526) has the molecular formula C7H8ClFN2OS and a molecular weight of 222.67 g/mol. Its IUPAC name is 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID139947526
Molecular FormulaC7H8ClFN2OS
Molecular Weight222.67 g/mol
Exact Mass222.00
IUPAC Name5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(C(C)F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H8ClFN2OS/c1-3(9)5-4(8)6(12)11-7(10-5)13-2/h3H,1-2H3,(H,10,11,12)
InChIKeyJFKUFVJJOMNNQP-UHFFFAOYSA-N
XLogP2.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one (CID 139947526) is 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C(C)F)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JFKUFVJJOMNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFN2OS/c1-3(9)5-4(8)6(12)11-7(10-5)13-2/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one?
5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 222.67 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1-fluoroethyl)-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139947526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).