methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate

C13H13N3O5 — CID 58101170

IUPACmethyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate
SMILESC=CCn1ccn2c(=O)c(OC(C)=O)c(C(=O)OC)nc12
InChIInChI=1S/C13H13N3O5/c1-4-5-15-6-7-16-11(18)10(21-8(2)17)9(12(19)20-3)14-13(15)16/h4,6-7H,1,5H2,2-3H3
InChIKeyLLOMKWFKNRKLEF-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.39
Rot. Bonds4

About methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate

methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate (PubChem CID 58101170) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate
PubChem CID58101170
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namemethyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate
SMILESC=CCn1ccn2c(=O)c(OC(C)=O)c(C(=O)OC)nc12
InChIInChI=1S/C13H13N3O5/c1-4-5-15-6-7-16-11(18)10(21-8(2)17)9(12(19)20-3)14-13(15)16/h4,6-7H,1,5H2,2-3H3
InChIKeyLLOMKWFKNRKLEF-UHFFFAOYSA-N
XLogP0.39
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate (CID 58101170) is methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate is C=CCn1ccn2c(=O)c(OC(C)=O)c(C(=O)OC)nc12.
What is the InChIKey of methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is LLOMKWFKNRKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-4-5-15-6-7-16-11(18)10(21-8(2)17)9(12(19)20-3)14-13(15)16/h4,6-7H,1,5H2,2-3H3.
What are the key properties of methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate?
methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-5-oxo-1-prop-2-enylimidazo[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 58101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).