2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one

C12H11FN2O2S — CID 66071419

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CSc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S/c1-7-11(16)14-10(15-12(7)17)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOTMTUNJSPCZBGS-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.22
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one

2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (PubChem CID 66071419) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
PubChem CID66071419
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(O)nc(CSc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C12H11FN2O2S/c1-7-11(16)14-10(15-12(7)17)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOTMTUNJSPCZBGS-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 66071419) is 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one is Cc1c(O)nc(CSc2cccc(F)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
The InChIKey is OTMTUNJSPCZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-11(16)14-10(15-12(7)17)6-18-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one has a molecular weight of 266.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 66071419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).