methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate

C11H13BrN2O3 — CID 178138120

IUPACmethyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2ncc(Br)c(=O)n21
InChIInChI=1S/C11H13BrN2O3/c1-11(2)4-7(9(16)17-3)14-8(15)6(12)5-13-10(11)14/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyMIVVROBOENCRKN-ZETCQYMHSA-N
MW301.14 g/mol
LogP1.40
Rot. Bonds1

About methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate

methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178138120) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178138120
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2ncc(Br)c(=O)n21
InChIInChI=1S/C11H13BrN2O3/c1-11(2)4-7(9(16)17-3)14-8(15)6(12)5-13-10(11)14/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyMIVVROBOENCRKN-ZETCQYMHSA-N
XLogP1.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

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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
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)-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137962
methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137965
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
methyl (6S)-3,8-dibromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138053
methyl (6S,8R)-3-bromo-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138180

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178138120) is methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CC(C)(C)c2ncc(Br)c(=O)n21.
What is the InChIKey of methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is MIVVROBOENCRKN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-11(2)4-7(9(16)17-3)14-8(15)6(12)5-13-10(11)14/h5,7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-3-bromo-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 1.40, 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-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178138120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).