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

C9H8Br2N2O3 — CID 178138053

IUPACmethyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(Br)c2ncc(Br)c(=O)n21
InChIInChI=1S/C9H8Br2N2O3/c1-16-9(15)6-2-4(10)7-12-3-5(11)8(14)13(6)7/h3-4,6H,2H2,1H3/t4?,6-/m0/s1
InChIKeyZHXRNFNEDHGBTK-RZKHNPSRSA-N
MW351.98 g/mol
LogP1.56
Rot. Bonds1

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

methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138053) has the molecular formula C9H8Br2N2O3 and a molecular weight of 351.98 g/mol. Its IUPAC name is methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138053
Molecular FormulaC9H8Br2N2O3
Molecular Weight351.98 g/mol
Exact Mass349.89
IUPAC Namemethyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(Br)c2ncc(Br)c(=O)n21
InChIInChI=1S/C9H8Br2N2O3/c1-16-9(15)6-2-4(10)7-12-3-5(11)8(14)13(6)7/h3-4,6H,2H2,1H3/t4?,6-/m0/s1
InChIKeyZHXRNFNEDHGBTK-RZKHNPSRSA-N
XLogP1.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.98
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6S)-3,8-dibromo-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)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
ethyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137717
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
tert-butyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138005
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 methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138053) is methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CC(Br)c2ncc(Br)c(=O)n21.
What is the InChIKey of methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZHXRNFNEDHGBTK-RZKHNPSRSA-N. The full InChI is InChI=1S/C9H8Br2N2O3/c1-16-9(15)6-2-4(10)7-12-3-5(11)8(14)13(6)7/h3-4,6H,2H2,1H3/t4?,6-/m0/s1.
What are the key properties of methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 351.98 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).