ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate

C17H14N4O2 — CID 131988139

IUPACethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(C)cc(-c3cccc(C#N)c3)nc12
InChIInChI=1S/C17H14N4O2/c1-3-23-17(22)15-16-20-14(7-11(2)21(16)10-19-15)13-6-4-5-12(8-13)9-18/h4-8,10H,3H2,1-2H3
InChIKeyAVEZMRCACDUGGB-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate

ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate (PubChem CID 131988139) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
PubChem CID131988139
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Nameethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1ncn2c(C)cc(-c3cccc(C#N)c3)nc12
InChIInChI=1S/C17H14N4O2/c1-3-23-17(22)15-16-20-14(7-11(2)21(16)10-19-15)13-6-4-5-12(8-13)9-18/h4-8,10H,3H2,1-2H3
InChIKeyAVEZMRCACDUGGB-UHFFFAOYSA-N
XLogP2.75
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate (CID 131988139) is ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate is CCOC(=O)c1ncn2c(C)cc(-c3cccc(C#N)c3)nc12.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
The InChIKey is AVEZMRCACDUGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-3-23-17(22)15-16-20-14(7-11(2)21(16)10-19-15)13-6-4-5-12(8-13)9-18/h4-8,10H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate?
ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 131988139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).