2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C11H9BrN2OS — CID 66056451

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyHRFOUKQPLWLUPE-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.82
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66056451) has the molecular formula C11H9BrN2OS and a molecular weight of 297.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66056451
Molecular FormulaC11H9BrN2OS
Molecular Weight297.18 g/mol
Exact Mass295.96
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyHRFOUKQPLWLUPE-UHFFFAOYSA-N
XLogP2.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045797
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66053623
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66070796
2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66071979
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66314705
5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316149
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66316987
2-[(3-bromophenyl)sulfanylmethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136265879
2-[(2-bromophenyl)sulfanylmethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136265907
2-[(4-bromophenyl)sulfanylmethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136276838
2-amino-5-(4-bromophenyl)sulfanyl-1H-pyrimidin-6-one
CID 57145204
2-[(4-Bromophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7679479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66056451) is 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is O=c1ccnc(CSc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is HRFOUKQPLWLUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 297.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66056451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).