2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid

C12H9BrN2O2S — CID 66161023

IUPAC2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c13-8-2-1-3-9(6-8)18-7-11-14-5-4-10(15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyZUHRUPWDLVJIRD-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.23
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid

2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid (PubChem CID 66161023) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
PubChem CID66161023
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H9BrN2O2S/c13-8-2-1-3-9(6-8)18-7-11-14-5-4-10(15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyZUHRUPWDLVJIRD-UHFFFAOYSA-N
XLogP3.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Pyrimidinecarboxylic acid, 2-(methylthio)-5-(phenylthio)-
CID 826745
4-Pyrimidinecarboxylic acid, 5-((4-bromophenyl)thio)-2-(methylthio)-
CID 3046186
2-Isopropyl-5-(phenylthio)pyrimidine-4-carboxylic acid
CID 62086517
5-Bromo-2-[(4-fluorobenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 16445555
5-Bromo-2-[(4-methylbenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 35577988
2-(Benzylsulfanyl)-5-bromopyrimidine-4-carboxylic acid
CID 35672183
5-(3-Fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 80065020
5-(3-Fluorophenyl)sulfanylpyrimidine-4-carboxylic acid
CID 168253472
5-Bromo-2-[(2-fluorobenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 35578945
5-(2-Fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086875
5-(4-Fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087057
5-(3,4-Difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088307

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid (CID 66161023) is 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(CSc2cccc(Br)c2)n1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The InChIKey is ZUHRUPWDLVJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-8-2-1-3-9(6-8)18-7-11-14-5-4-10(15-11)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid has a molecular weight of 325.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 66161023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).