methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate

C7H7BrN2O2S — CID 2794729

IUPACmethyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1Br
InChIInChI=1S/C7H7BrN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3
InChIKeyMYZJIEWTRJTWCD-UHFFFAOYSA-N
MW263.12 g/mol
LogP1.75
Rot. Bonds2

About methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate

methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 2794729) has the molecular formula C7H7BrN2O2S and a molecular weight of 263.12 g/mol. Its IUPAC name is methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID2794729
Molecular FormulaC7H7BrN2O2S
Molecular Weight263.12 g/mol
Exact Mass261.94
IUPAC Namemethyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(SC)ncc1Br
InChIInChI=1S/C7H7BrN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3
InChIKeyMYZJIEWTRJTWCD-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate 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-(methylthio)pyrimidine-4-carboxylic Acid
CID 291786
5-Bromo-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 4913384
Methyl pyrimidine-4-carboxylate
CID 254248
5-Bromo-2-methylpyrimidine-4-carboxylic acid
CID 256210
Ethyl 5-bromopyrimidine-4-carboxylate
CID 21329195
Methyl 5-chloro-2-methanesulfonylpyrimidine-4-carboxylate
CID 8122224
Methyl 2-methoxypyrimidine-4-carboxylate
CID 12570284
5-Bromopyrimidine-4-carboxylic acid
CID 21329200
5-Bromo-2-(methylamino)pyrimidine-4-carboxylic acid
CID 43829306
Methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate
CID 57500639
Methyl 2-bromopyrimidine-4-carboxylate
CID 70701151
Methyl 6-bromopyrimidine-4-carboxylate
CID 71741356

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate (CID 2794729) is methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate is COC(=O)c1nc(SC)ncc1Br.
What is the InChIKey of methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is MYZJIEWTRJTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3.
What are the key properties of methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate?
methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 263.12 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 2794729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).