ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O4 — CID 17036521

IUPACethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(CC)cc1
InChIInChI=1S/C24H27N3O4/c1-4-16-10-12-17(13-11-16)21-20(23(29)31-5-2)22(28)26(14-15-30-3)24-25-18-8-6-7-9-19(18)27(21)24/h6-13,20-21H,4-5,14-15H2,1-3H3
InChIKeyXEAZBKHMCCVLHR-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.36
Rot. Bonds7

About ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17036521) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17036521
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(CC)cc1
InChIInChI=1S/C24H27N3O4/c1-4-16-10-12-17(13-11-16)21-20(23(29)31-5-2)22(28)26(14-15-30-3)24-25-18-8-6-7-9-19(18)27(21)24/h6-13,20-21H,4-5,14-15H2,1-3H3
InChIKeyXEAZBKHMCCVLHR-UHFFFAOYSA-N
XLogP3.36
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17036521) is ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(CC)cc1.
What is the InChIKey of ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XEAZBKHMCCVLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-16-10-12-17(13-11-16)21-20(23(29)31-5-2)22(28)26(14-15-30-3)24-25-18-8-6-7-9-19(18)27(21)24/h6-13,20-21H,4-5,14-15H2,1-3H3.
What are the key properties of ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).