5-bromo-4-methylpyrimidine-2-carboxylic acid

C6H5BrN2O2 — CID 67257324

IUPAC5-bromo-4-methylpyrimidine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ncc1Br
InChIInChI=1S/C6H5BrN2O2/c1-3-4(7)2-8-5(9-3)6(10)11/h2H,1H3,(H,10,11)
InChIKeyYANXNZGTQDRSSC-UHFFFAOYSA-N
MW217.02 g/mol
LogP1.25
Rot. Bonds1

About 5-bromo-4-methylpyrimidine-2-carboxylic acid

5-bromo-4-methylpyrimidine-2-carboxylic acid (PubChem CID 67257324) has the molecular formula C6H5BrN2O2 and a molecular weight of 217.02 g/mol. Its IUPAC name is 5-bromo-4-methylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-methylpyrimidine-2-carboxylic acid
PubChem CID67257324
Molecular FormulaC6H5BrN2O2
Molecular Weight217.02 g/mol
Exact Mass215.95
IUPAC Name5-bromo-4-methylpyrimidine-2-carboxylic acid
SMILESCc1nc(C(=O)O)ncc1Br
InChIInChI=1S/C6H5BrN2O2/c1-3-4(7)2-8-5(9-3)6(10)11/h2H,1H3,(H,10,11)
InChIKeyYANXNZGTQDRSSC-UHFFFAOYSA-N
XLogP1.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2-methylpyrimidine-4-carboxylic acid
CID 256210
5-Bromo-2,4-dimethylpyrimidine
CID 12490579
4-(Trifluoromethyl)pyrimidine-2-carboxylic acid
CID 25324146
4-Methylpyrimidine-2-carboxylic acid
CID 28950340
Lithium 4-methylpyrimidine-2-carboxylate
CID 138040119
5-Bromo-4-(trifluoromethyl)pyrimidine-2-carboxamide;carbonic acid
CID 89145552
4-(Fluoromethyl)pyrimidine-2-carboxylic acid
CID 90296900
5-(Difluoromethyl)-4-methylpyrimidine-2-carboxylic acid
CID 172362555
Methyl 5-fluoro-4-methylpyrimidine-2-carboxylate
CID 176259842
Methyl 4-(difluoromethyl)-5-fluoropyrimidine-2-carboxylate
CID 176260019
5-Fluoro-4-methylpyrimidine-2-carboxylic acid
CID 84038652
4-Ethyl-5-fluoropyrimidine-2-carboxylic acid
CID 84038796

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylpyrimidine-2-carboxylic acid?
The IUPAC name of 5-bromo-4-methylpyrimidine-2-carboxylic acid (CID 67257324) is 5-bromo-4-methylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-methylpyrimidine-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-methylpyrimidine-2-carboxylic acid is Cc1nc(C(=O)O)ncc1Br.
What is the InChIKey of 5-bromo-4-methylpyrimidine-2-carboxylic acid?
The InChIKey is YANXNZGTQDRSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2/c1-3-4(7)2-8-5(9-3)6(10)11/h2H,1H3,(H,10,11).
What are the key properties of 5-bromo-4-methylpyrimidine-2-carboxylic acid?
5-bromo-4-methylpyrimidine-2-carboxylic acid has a molecular weight of 217.02 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 67257324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).