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

C9H11BrN2O3 — CID 66309805

IUPACmethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-6-8(10)9(14)12(5-11-6)4-3-7(13)15-2/h5H,3-4H2,1-2H3
InChIKeyJVUIDYABCDYPCC-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.88
Rot. Bonds3

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

methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66309805) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID66309805
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Namemethyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-6-8(10)9(14)12(5-11-6)4-3-7(13)15-2/h5H,3-4H2,1-2H3
InChIKeyJVUIDYABCDYPCC-UHFFFAOYSA-N
XLogP0.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (CID 66309805) is methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is COC(=O)CCn1cnc(C)c(Br)c1=O.
What is the InChIKey of methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is JVUIDYABCDYPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-6-8(10)9(14)12(5-11-6)4-3-7(13)15-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
methyl 3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 275.10 g/mol, XLogP of 0.88, 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-4-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66309805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).