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

C11H14N2O3 — CID 178137965

IUPACmethyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2nccc(=O)n21
InChIInChI=1S/C11H14N2O3/c1-11(2)6-7(9(15)16-3)13-8(14)4-5-12-10(11)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyIUDZVVWENWZVSH-ZETCQYMHSA-N
MW222.24 g/mol
LogP0.64
Rot. Bonds1

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

methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 178137965) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID178137965
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)c2nccc(=O)n21
InChIInChI=1S/C11H14N2O3/c1-11(2)6-7(9(15)16-3)13-8(14)4-5-12-10(11)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1
InChIKeyIUDZVVWENWZVSH-ZETCQYMHSA-N
XLogP0.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (6S)-4,6,7,8-tetrahydro-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 57907453
4-Oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylic acid, (S)-
CID 57907501
4-Oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 68059052
methyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 68059136
Sodium (S)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxylate
CID 122202493
sodium (6S)-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 145568777
Methyl (S)-2'-hydroxy-4'-oxo-6',7'-dihydro-4'H-spiro[cyclopropane-1,8'-pyrrolo[1,2-a]pyrimidine]-6'-carboxylate
CID 168087040
ethyl 2-hydroxy-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 168087099
methyl (6S)-2-methyl-4-oxospiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,1'-cyclopropane]-6-carboxylate
CID 169936172
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)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175979902

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 178137965) is methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CC(C)(C)c2nccc(=O)n21.
What is the InChIKey of methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is IUDZVVWENWZVSH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2)6-7(9(15)16-3)13-8(14)4-5-12-10(11)13/h4-5,7H,6H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 178137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).