2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C10H12BrN3O4 — CID 66311089

IUPAC2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)c(Br)c1=O)C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyMCTSHWLTPRZERP-UHFFFAOYSA-N
MW318.13 g/mol
LogP-0.10
Rot. Bonds4

About 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66311089) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66311089
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc(C)c(Br)c1=O)C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyMCTSHWLTPRZERP-UHFFFAOYSA-N
XLogP-0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 5-0.10
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-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66311089) is 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1cnc(C)c(Br)c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is MCTSHWLTPRZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-5-8(11)9(16)14(4-12-5)3-7(10(17)18)13-6(2)15/h4,7H,3H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 318.13 g/mol, XLogP of -0.10, 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-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66311089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).