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

C12H15BrN2O4 — CID 103484792

IUPACethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H15BrN2O4/c1-3-19-10(17)5-4-9(16)6-15-7-14-8(2)11(13)12(15)18/h7H,3-6H2,1-2H3
InChIKeyFIXQEPOCSIADCL-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.23
Rot. Bonds6

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

ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate (PubChem CID 103484792) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
PubChem CID103484792
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Nameethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H15BrN2O4/c1-3-19-10(17)5-4-9(16)6-15-7-14-8(2)11(13)12(15)18/h7H,3-6H2,1-2H3
InChIKeyFIXQEPOCSIADCL-UHFFFAOYSA-N
XLogP1.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate (CID 103484792) is ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cn1cnc(C)c(Br)c1=O.
What is the InChIKey of ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate?
The InChIKey is FIXQEPOCSIADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-3-19-10(17)5-4-9(16)6-15-7-14-8(2)11(13)12(15)18/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate?
ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate has a molecular weight of 331.17 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate is sourced from PubChem (CID 103484792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).