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

C11H8BrFN2O2S — CID 66287364

IUPAC5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(F)c2)nc(O)c1Br
InChIInChI=1S/C11H8BrFN2O2S/c12-9-10(16)14-8(15-11(9)17)5-18-7-3-1-2-6(13)4-7/h1-4H,5H2,(H2,14,15,16,17)
InChIKeyIWQBXEAPFZVALQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.67
Rot. Bonds3

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

5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66287364) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66287364
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(F)c2)nc(O)c1Br
InChIInChI=1S/C11H8BrFN2O2S/c12-9-10(16)14-8(15-11(9)17)5-18-7-3-1-2-6(13)4-7/h1-4H,5H2,(H2,14,15,16,17)
InChIKeyIWQBXEAPFZVALQ-UHFFFAOYSA-N
XLogP2.67
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284562
2-[(3-fluorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941386
4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66286367
2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286776
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
5-bromo-2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287562
5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
CID 79439796
5-bromo-2-[(2-chlorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284950
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363
2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 66057250
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one (CID 66287364) is 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(CSc2cccc(F)c2)nc(O)c1Br.
What is the InChIKey of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is IWQBXEAPFZVALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c12-9-10(16)14-8(15-11(9)17)5-18-7-3-1-2-6(13)4-7/h1-4H,5H2,(H2,14,15,16,17).
What are the key properties of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 331.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66287364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).