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

C9H10BrN3O4 — CID 66308899

IUPAC2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H10BrN3O4/c1-5(14)12-7(9(16)17)3-13-4-11-2-6(10)8(13)15/h2,4,7H,3H2,1H3,(H,12,14)(H,16,17)
InChIKeyIQARWZCTQQTLRB-UHFFFAOYSA-N
MW304.10 g/mol
LogP-0.40
Rot. Bonds4

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

2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66308899) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66308899
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Name2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H10BrN3O4/c1-5(14)12-7(9(16)17)3-13-4-11-2-6(10)8(13)15/h2,4,7H,3H2,1H3,(H,12,14)(H,16,17)
InChIKeyIQARWZCTQQTLRB-UHFFFAOYSA-N
XLogP-0.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (CID 66308899) is 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1cncc(Br)c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is IQARWZCTQQTLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c1-5(14)12-7(9(16)17)3-13-4-11-2-6(10)8(13)15/h2,4,7H,3H2,1H3,(H,12,14)(H,16,17).
What are the key properties of 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 304.10 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66308899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).