ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C10H11BrN2O3 — CID 131318910

IUPACethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C10H11BrN2O3/c1-2-16-10(15)7-3-4-8-12-5-6(11)9(14)13(7)8/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeyLCJWFTYOTQEDQM-ZETCQYMHSA-N
MW287.11 g/mol
LogP1.06
Rot. Bonds2

About ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 131318910) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID131318910
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Nameethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C10H11BrN2O3/c1-2-16-10(15)7-3-4-8-12-5-6(11)9(14)13(7)8/h5,7H,2-4H2,1H3/t7-/m0/s1
InChIKeyLCJWFTYOTQEDQM-ZETCQYMHSA-N
XLogP1.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Methyl (6S)-4,6,7,8-tetrahydro-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 57907453
methyl (6S,8R)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138021
(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138079
methyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138633
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
methyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 68059136
ethyl(6S)-2-chloro-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 118106856
ethyl (6S)-2-iodosulfanyloxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 132047660
ethyl(6S)-2-hydroxy-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 136635866
ethyl 2-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 137098505
2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175512510
2-methylpropyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175512511

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 131318910) is ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21.
What is the InChIKey of ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is LCJWFTYOTQEDQM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-2-16-10(15)7-3-4-8-12-5-6(11)9(14)13(7)8/h5,7H,2-4H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 287.11 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 131318910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).