methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate

C8H9BrN2O3 — CID 66309960

IUPACmethyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-14-7(12)2-3-11-5-10-4-6(9)8(11)13/h4-5H,2-3H2,1H3
InChIKeyZBKMKSNDYNGFJG-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.57
Rot. Bonds3

About methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate

methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66309960) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
PubChem CID66309960
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Namemethyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-14-7(12)2-3-11-5-10-4-6(9)8(11)13/h4-5H,2-3H2,1H3
InChIKeyZBKMKSNDYNGFJG-UHFFFAOYSA-N
XLogP0.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate (CID 66309960) is methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate is COC(=O)CCn1cncc(Br)c1=O.
What is the InChIKey of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is ZBKMKSNDYNGFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-14-7(12)2-3-11-5-10-4-6(9)8(11)13/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate?
methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 261.07 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66309960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).