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

C9H10BrClN2O3 — CID 178138210

IUPACmethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21.Cl
InChIInChI=1S/C9H9BrN2O3.ClH/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3H2,1H3;1H/t6-;/m0./s1
InChIKeyKHTXRDNTNAQZMB-RGMNGODLSA-N
MW309.55 g/mol
LogP1.09
Rot. Bonds1

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

methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride (PubChem CID 178138210) has the molecular formula C9H10BrClN2O3 and a molecular weight of 309.55 g/mol. Its IUPAC name is methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
PubChem CID178138210
Molecular FormulaC9H10BrClN2O3
Molecular Weight309.55 g/mol
Exact Mass307.96
IUPAC Namemethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21.Cl
InChIInChI=1S/C9H9BrN2O3.ClH/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3H2,1H3;1H/t6-;/m0./s1
InChIKeyKHTXRDNTNAQZMB-RGMNGODLSA-N
XLogP1.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride 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)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175979902
methyl 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137597
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

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The IUPAC name of methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride (CID 178138210) is methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The canonical SMILES for methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride is COC(=O)[C@@H]1CCc2ncc(Br)c(=O)n21.Cl.
What is the InChIKey of methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
The InChIKey is KHTXRDNTNAQZMB-RGMNGODLSA-N. The full InChI is InChI=1S/C9H9BrN2O3.ClH/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7;/h4,6H,2-3H2,1H3;1H/t6-;/m0./s1.
What are the key properties of methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride?
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride has a molecular weight of 309.55 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate;hydrochloride is sourced from PubChem (CID 178138210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).