ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

C10H13BrN2O3 — CID 66310440

IUPACethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-3-16-8(14)4-5-13-6-12-7(2)9(11)10(13)15/h6H,3-5H2,1-2H3
InChIKeyJPRJMUPGJIBQOV-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.27
Rot. Bonds4

About ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66310440) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID66310440
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Nameethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-3-16-8(14)4-5-13-6-12-7(2)9(11)10(13)15/h6H,3-5H2,1-2H3
InChIKeyJPRJMUPGJIBQOV-UHFFFAOYSA-N
XLogP1.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(5-bromo-4-methyl-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 ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (CID 66310440) is ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1cnc(C)c(Br)c1=O.
What is the InChIKey of ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is JPRJMUPGJIBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-3-16-8(14)4-5-13-6-12-7(2)9(11)10(13)15/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 289.13 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66310440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).