2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H9BrN2O3S — CID 66144099

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccccc2Br)[nH]c1=O
InChIInChI=1S/C12H9BrN2O3S/c13-8-3-1-2-4-9(8)19-6-10-14-5-7(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyVIRCHEMKXCBOBV-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 66144099) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID66144099
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccccc2Br)[nH]c1=O
InChIInChI=1S/C12H9BrN2O3S/c13-8-3-1-2-4-9(8)19-6-10-14-5-7(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyVIRCHEMKXCBOBV-UHFFFAOYSA-N
XLogP2.52
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
CID 65131337
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021303
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
2-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 99976497
2-[(2-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 66144618
2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476364
N-[[2-[(2-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66143136
2-(2-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 83699172
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62473467
2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 53214761
2-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021110
5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66315338

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 66144099) is 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CSc2ccccc2Br)[nH]c1=O.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is VIRCHEMKXCBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c13-8-3-1-2-4-9(8)19-6-10-14-5-7(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 341.19 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66144099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).