2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid

C7H8BrN3O2 — CID 83825215

IUPAC2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
SMILESNCCc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C7H8BrN3O2/c8-4-3-10-5(1-2-9)11-6(4)7(12)13/h3H,1-2,9H2,(H,12,13)
InChIKeyZBBMNXXUFIPFQX-UHFFFAOYSA-N
MW246.06 g/mol
LogP0.44
Rot. Bonds3

About 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid

2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid (PubChem CID 83825215) has the molecular formula C7H8BrN3O2 and a molecular weight of 246.06 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
PubChem CID83825215
Molecular FormulaC7H8BrN3O2
Molecular Weight246.06 g/mol
Exact Mass244.98
IUPAC Name2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
SMILESNCCc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C7H8BrN3O2/c8-4-3-10-5(1-2-9)11-6(4)7(12)13/h3H,1-2,9H2,(H,12,13)
InChIKeyZBBMNXXUFIPFQX-UHFFFAOYSA-N
XLogP0.44
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid (CID 83825215) is 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid is NCCc1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid?
The InChIKey is ZBBMNXXUFIPFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2/c8-4-3-10-5(1-2-9)11-6(4)7(12)13/h3H,1-2,9H2,(H,12,13).
What are the key properties of 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid?
2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid has a molecular weight of 246.06 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid is sourced from PubChem (CID 83825215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).