4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one

C12H11FN2OS — CID 7183871

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2cccc(F)c2)nc(=O)[nH]1
InChIInChI=1S/C12H11FN2OS/c1-8-5-11(15-12(16)14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCFKLQFRUEYMNTH-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.51
Rot. Bonds3

About 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one

4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 7183871) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
PubChem CID7183871
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCc2cccc(F)c2)nc(=O)[nH]1
InChIInChI=1S/C12H11FN2OS/c1-8-5-11(15-12(16)14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCFKLQFRUEYMNTH-UHFFFAOYSA-N
XLogP2.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-fluorobenzyl)thio)-6-methylpyrimidin-2(1H)-one
CID 7183873
4-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7184010
4-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7184012
4-Benzylsulfanyl-6-methyl-1H-pyrimidin-2-one
CID 743213
6-methyl-4-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
CID 7183876
4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7183872
6-methyl-4-[(2-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
CID 7183952
6-methyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
CID 7183989
6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
CID 7183990
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7184013
4-[(o-chlorophenyl)methylthio]-6-methyl-2(1H)-pyrimidinone
CID 7184017
4-(4-Chlorobenzylthio)-6-methylpyrimidin-2(1H)-one
CID 7184011

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one (CID 7183871) is 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(SCc2cccc(F)c2)nc(=O)[nH]1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
The InChIKey is CFKLQFRUEYMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8-5-11(15-12(16)14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one?
4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 7183871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).