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

C8H6BrFN2O3 — CID 178138079

IUPAC(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21
InChIInChI=1S/C8H6BrFN2O3/c9-3-2-11-6-4(10)1-5(8(14)15)12(6)7(3)13/h2,4-5H,1H2,(H,14,15)/t4?,5-/m0/s1
InChIKeyNSGSBLZYXGSHHC-AKGZTFGVSA-N
MW277.05 g/mol
LogP1.05
Rot. Bonds1

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

(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 178138079) has the molecular formula C8H6BrFN2O3 and a molecular weight of 277.05 g/mol. Its IUPAC name is (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID178138079
Molecular FormulaC8H6BrFN2O3
Molecular Weight277.05 g/mol
Exact Mass275.95
IUPAC Name(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21
InChIInChI=1S/C8H6BrFN2O3/c9-3-2-11-6-4(10)1-5(8(14)15)12(6)7(3)13/h2,4-5H,1H2,(H,14,15)/t4?,5-/m0/s1
InChIKeyNSGSBLZYXGSHHC-AKGZTFGVSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.05
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-Oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylic acid, (S)-
CID 57907501
methyl (6S,8R)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138021
methyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138633
(6S,8R)-3-amino-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 178138707
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
4-Oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 68059052
ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
CID 176144267
CID 176144267
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137807
methyl (6R)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138014
methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138053
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
CID 178138210

Frequently Asked Questions

What is the IUPAC name of (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 178138079) is (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is O=C(O)[C@@H]1CC(F)c2ncc(Br)c(=O)n21.
What is the InChIKey of (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is NSGSBLZYXGSHHC-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H6BrFN2O3/c9-3-2-11-6-4(10)1-5(8(14)15)12(6)7(3)13/h2,4-5H,1H2,(H,14,15)/t4?,5-/m0/s1.
What are the key properties of (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 277.05 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 178138079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).