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

C12H11FN2OS — CID 135406828

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cccc(F)c2)n1
InChIInChI=1S/C12H11FN2OS/c1-8-5-11(16)15-12(14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCOBGMWZHJQWVIG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.51
Rot. Bonds3

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

2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135406828) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135406828
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2cccc(F)c2)n1
InChIInChI=1S/C12H11FN2OS/c1-8-5-11(16)15-12(14-8)17-7-9-3-2-4-10(13)6-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCOBGMWZHJQWVIG-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

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135406828) is 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is COBGMWZHJQWVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-8-5-11(16)15-12(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 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-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 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135406828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).