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

C10H11BrN2O3 — CID 178138180

IUPACmethyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)c2ncc(Br)c(=O)n21
InChIInChI=1S/C10H11BrN2O3/c1-5-3-7(10(15)16-2)13-8(5)12-4-6(11)9(13)14/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1
InChIKeyMXRYZCUPYBDWLA-VDTYLAMSSA-N
MW287.11 g/mol
LogP1.23
Rot. Bonds1

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

methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138180) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138180
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Namemethyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)c2ncc(Br)c(=O)n21
InChIInChI=1S/C10H11BrN2O3/c1-5-3-7(10(15)16-2)13-8(5)12-4-6(11)9(13)14/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1
InChIKeyMXRYZCUPYBDWLA-VDTYLAMSSA-N
XLogP1.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (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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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
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)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
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
methyl (6S,8R)-3-bromo-8-methoxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137768
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137807
methyl (6S,8R)-3-amino-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137934
methyl (6S)-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137962

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138180) is methyl (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 methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1C[C@@H](C)c2ncc(Br)c(=O)n21.
What is the InChIKey of methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is MXRYZCUPYBDWLA-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-5-3-7(10(15)16-2)13-8(5)12-4-6(11)9(13)14/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 287.11 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).