ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate

C11H11N3O3 — CID 131987868

IUPACethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(C)cc(C=O)nc12
InChIInChI=1S/C11H11N3O3/c1-3-17-11(16)9-10-13-8(5-15)4-7(2)14(10)6-12-9/h4-6H,3H2,1-2H3
InChIKeyHWDZQZNEADBUSJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate

ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate (PubChem CID 131987868) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
PubChem CID131987868
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(C)cc(C=O)nc12
InChIInChI=1S/C11H11N3O3/c1-3-17-11(16)9-10-13-8(5-15)4-7(2)14(10)6-12-9/h4-6H,3H2,1-2H3
InChIKeyHWDZQZNEADBUSJ-UHFFFAOYSA-N
XLogP1.03
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate (CID 131987868) is ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate is CCOC(=O)c1ncn2c(C)cc(C=O)nc12.
What is the InChIKey of ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The InChIKey is HWDZQZNEADBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-3-17-11(16)9-10-13-8(5-15)4-7(2)14(10)6-12-9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 131987868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).