2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid

C8H10BrN3O3 — CID 66308576

IUPAC2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncc(Br)c(=O)n1CC(N)C(=O)O
InChIInChI=1S/C8H10BrN3O3/c1-4-11-2-5(9)7(13)12(4)3-6(10)8(14)15/h2,6H,3,10H2,1H3,(H,14,15)
InChIKeyXTJANOJOXZGRFJ-UHFFFAOYSA-N
MW276.09 g/mol
LogP-0.27
Rot. Bonds3

About 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66308576) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66308576
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Name2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncc(Br)c(=O)n1CC(N)C(=O)O
InChIInChI=1S/C8H10BrN3O3/c1-4-11-2-5(9)7(13)12(4)3-6(10)8(14)15/h2,6H,3,10H2,1H3,(H,14,15)
InChIKeyXTJANOJOXZGRFJ-UHFFFAOYSA-N
XLogP-0.27
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66308576) is 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid is Cc1ncc(Br)c(=O)n1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is XTJANOJOXZGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-4-11-2-5(9)7(13)12(4)3-6(10)8(14)15/h2,6H,3,10H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 276.09 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66308576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).