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

C9H9ClN2O3 — CID 175979902

IUPACmethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21
InChIInChI=1S/C9H9ClN2O3/c1-15-9(14)5-2-3-7-11-6(10)4-8(13)12(5)7/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyQMEGQZVAGDWPAB-YFKPBYRVSA-N
MW228.63 g/mol
LogP0.56
Rot. Bonds1

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

methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 175979902) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID175979902
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Namemethyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21
InChIInChI=1S/C9H9ClN2O3/c1-15-9(14)5-2-3-7-11-6(10)4-8(13)12(5)7/h4-5H,2-3H2,1H3/t5-/m0/s1
InChIKeyQMEGQZVAGDWPAB-YFKPBYRVSA-N
XLogP0.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 175979902) is methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CCc2nc(Cl)cc(=O)n21.
What is the InChIKey of methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is QMEGQZVAGDWPAB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-15-9(14)5-2-3-7-11-6(10)4-8(13)12(5)7/h4-5H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 228.63 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 175979902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).