ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate

C24H24N6O2 — CID 4016417

IUPACethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)cc(C2N=C(N)Nc3nc4ccccc4n32)c1C
InChIInChI=1S/C24H24N6O2/c1-4-32-22(31)16-9-5-7-11-19(16)29-14(2)13-17(15(29)3)21-27-23(25)28-24-26-18-10-6-8-12-20(18)30(21)24/h5-13,21H,4H2,1-3H3,(H3,25,26,27,28)
InChIKeyQHAIEBOURHDECY-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 4016417) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID4016417
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Nameethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)cc(C2N=C(N)Nc3nc4ccccc4n32)c1C
InChIInChI=1S/C24H24N6O2/c1-4-32-22(31)16-9-5-7-11-19(16)29-14(2)13-17(15(29)3)21-27-23(25)28-24-26-18-10-6-8-12-20(18)30(21)24/h5-13,21H,4H2,1-3H3,(H3,25,26,27,28)
InChIKeyQHAIEBOURHDECY-UHFFFAOYSA-N
XLogP3.91
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate (CID 4016417) is ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccccc1-n1c(C)cc(C2N=C(N)Nc3nc4ccccc4n32)c1C.
What is the InChIKey of ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is QHAIEBOURHDECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-4-32-22(31)16-9-5-7-11-19(16)29-14(2)13-17(15(29)3)21-27-23(25)28-24-26-18-10-6-8-12-20(18)30(21)24/h5-13,21H,4H2,1-3H3,(H3,25,26,27,28).
What are the key properties of ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 428.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 4016417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).