5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C11H8BrClN2OS — CID 66316784

IUPAC5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(Cl)c2)ncc1Br
InChIInChI=1S/C11H8BrClN2OS/c12-9-5-14-10(15-11(9)16)6-17-8-3-1-2-7(13)4-8/h1-5H,6H2,(H,14,15,16)
InChIKeyBXBMYHYAZJACSU-UHFFFAOYSA-N
MW331.62 g/mol
LogP3.48
Rot. Bonds3

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

5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66316784) has the molecular formula C11H8BrClN2OS and a molecular weight of 331.62 g/mol. Its IUPAC name is 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66316784
Molecular FormulaC11H8BrClN2OS
Molecular Weight331.62 g/mol
Exact Mass329.92
IUPAC Name5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2cccc(Cl)c2)ncc1Br
InChIInChI=1S/C11H8BrClN2OS/c12-9-5-14-10(15-11(9)16)6-17-8-3-1-2-7(13)4-8/h1-5H,6H2,(H,14,15,16)
InChIKeyBXBMYHYAZJACSU-UHFFFAOYSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114205205
5-bromo-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 66316991
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanol
CID 66160042
2-[(3-chlorophenyl)sulfanylmethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475713
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methanol
CID 66148333
5-[(3-chlorophenyl)sulfanylmethyl]pyridin-2-amine
CID 62646506
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66316784) is 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is O=c1[nH]c(CSc2cccc(Cl)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is BXBMYHYAZJACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2OS/c12-9-5-14-10(15-11(9)16)6-17-8-3-1-2-7(13)4-8/h1-5H,6H2,(H,14,15,16).
What are the key properties of 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 331.62 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66316784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).