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

C7H8BrN3O3 — CID 66310603

IUPAC2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESNC(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C7H8BrN3O3/c8-4-1-10-3-11(6(4)12)2-5(9)7(13)14/h1,3,5H,2,9H2,(H,13,14)
InChIKeyWINVJEAXGUTOLL-UHFFFAOYSA-N
MW262.06 g/mol
LogP-0.58
Rot. Bonds3

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

2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66310603) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66310603
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid
SMILESNC(Cn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C7H8BrN3O3/c8-4-1-10-3-11(6(4)12)2-5(9)7(13)14/h1,3,5H,2,9H2,(H,13,14)
InChIKeyWINVJEAXGUTOLL-UHFFFAOYSA-N
XLogP-0.58
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 5-0.58
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-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid (CID 66310603) is 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid is NC(Cn1cncc(Br)c1=O)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is WINVJEAXGUTOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c8-4-1-10-3-11(6(4)12)2-5(9)7(13)14/h1,3,5H,2,9H2,(H,13,14).
What are the key properties of 2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid?
2-amino-3-(5-bromo-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 262.06 g/mol, XLogP of -0.58, 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-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66310603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).