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

C13H17BrN2O3 — CID 178138005

IUPACtert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1ncc(Br)c2=O
InChIInChI=1S/C13H17BrN2O3/c1-7-5-9(12(18)19-13(2,3)4)16-10(7)15-6-8(14)11(16)17/h6-7,9H,5H2,1-4H3/t7-,9+/m1/s1
InChIKeySAZQCRGPYDILKW-APPZFPTMSA-N
MW329.19 g/mol
LogP2.40
Rot. Bonds1

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

tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138005) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138005
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1ncc(Br)c2=O
InChIInChI=1S/C13H17BrN2O3/c1-7-5-9(12(18)19-13(2,3)4)16-10(7)15-6-8(14)11(16)17/h6-7,9H,5H2,1-4H3/t7-,9+/m1/s1
InChIKeySAZQCRGPYDILKW-APPZFPTMSA-N
XLogP2.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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
tert-butyl (6S)-3-bromo-8-fluoro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138853
ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
tert-butyl (6S)-3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 171655014
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
tert-Butyl (6S,8R)-3-amino-8-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 177848421
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137807
methyl (6S)-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137962
tert-butyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138003
methyl (6R)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138005) is tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)n2c1ncc(Br)c2=O.
What is the InChIKey of tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is SAZQCRGPYDILKW-APPZFPTMSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7-5-9(12(18)19-13(2,3)4)16-10(7)15-6-8(14)11(16)17/h6-7,9H,5H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).