5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid

C6H6BrN3O2 — CID 43829306

IUPAC5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10)
InChIKeyAQUFIBNHFBBGFD-UHFFFAOYSA-N
MW232.04 g/mol
LogP0.98
Rot. Bonds2

About 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid

5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 43829306) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID43829306
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10)
InChIKeyAQUFIBNHFBBGFD-UHFFFAOYSA-N
XLogP0.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid (CID 43829306) is 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid is CNc1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is AQUFIBNHFBBGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid?
5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 232.04 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 43829306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).