[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate

C9H10N2O3 — CID 129159614

IUPAC[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate
SMILESO=COC[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C9H10N2O3/c12-6-14-5-7-1-2-8-10-4-3-9(13)11(7)8/h3-4,6-7H,1-2,5H2/t7-/m0/s1
InChIKeyYICFTKRSOYJWTB-ZETCQYMHSA-N
MW194.19 g/mol
LogP-0.10
Rot. Bonds3

About [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate

[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate (PubChem CID 129159614) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate.

Molecular Properties

Compound Name[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate
PubChem CID129159614
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate
SMILESO=COC[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C9H10N2O3/c12-6-14-5-7-1-2-8-10-4-3-9(13)11(7)8/h3-4,6-7H,1-2,5H2/t7-/m0/s1
InChIKeyYICFTKRSOYJWTB-ZETCQYMHSA-N
XLogP-0.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate?
The IUPAC name of [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate (CID 129159614) is [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate.
What is the SMILES notation for [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate?
The canonical SMILES for [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate is O=COC[C@@H]1CCc2nccc(=O)n21.
What is the InChIKey of [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate?
The InChIKey is YICFTKRSOYJWTB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-6-14-5-7-1-2-8-10-4-3-9(13)11(7)8/h3-4,6-7H,1-2,5H2/t7-/m0/s1.
What are the key properties of [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate?
[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate has a molecular weight of 194.19 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]methyl formate is sourced from PubChem (CID 129159614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).