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

C11H8BrFN2OS — CID 66314705

IUPAC5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2ccccc2F)ncc1Br
InChIInChI=1S/C11H8BrFN2OS/c12-7-5-14-10(15-11(7)16)6-17-9-4-2-1-3-8(9)13/h1-5H,6H2,(H,14,15,16)
InChIKeyJZNOUHFWMMBBTC-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.96
Rot. Bonds3

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

5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66314705) has the molecular formula C11H8BrFN2OS and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66314705
Molecular FormulaC11H8BrFN2OS
Molecular Weight315.17 g/mol
Exact Mass313.95
IUPAC Name5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2ccccc2F)ncc1Br
InChIInChI=1S/C11H8BrFN2OS/c12-7-5-14-10(15-11(7)16)6-17-9-4-2-1-3-8(9)13/h1-5H,6H2,(H,14,15,16)
InChIKeyJZNOUHFWMMBBTC-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66314705) is 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CSc2ccccc2F)ncc1Br.
What is the InChIKey of 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is JZNOUHFWMMBBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2OS/c12-7-5-14-10(15-11(7)16)6-17-9-4-2-1-3-8(9)13/h1-5H,6H2,(H,14,15,16).
What are the key properties of 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 315.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66314705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).