ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C11H15BrN2O4 — CID 166100250

IUPACethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)Br)n(C)c(=O)c1OC
InChIInChI=1S/C11H15BrN2O4/c1-5-18-11(16)7-8(17-4)10(15)14(3)9(13-7)6(2)12/h6H,5H2,1-4H3
InChIKeyCNFNCRYWKPFRCY-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 166100250) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID166100250
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Nameethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)Br)n(C)c(=O)c1OC
InChIInChI=1S/C11H15BrN2O4/c1-5-18-11(16)7-8(17-4)10(15)14(3)9(13-7)6(2)12/h6H,5H2,1-4H3
InChIKeyCNFNCRYWKPFRCY-UHFFFAOYSA-N
XLogP1.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 166100250) is ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)Br)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is CNFNCRYWKPFRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-5-18-11(16)7-8(17-4)10(15)14(3)9(13-7)6(2)12/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 319.16 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 166100250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).