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

C28H27N3O4 — CID 43854440

IUPACethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccccc1OCC
InChIInChI=1S/C28H27N3O4/c1-3-34-23-17-11-8-14-20(23)25-24(27(33)35-4-2)26(32)30(18-19-12-6-5-7-13-19)28-29-21-15-9-10-16-22(21)31(25)28/h5-17,24-25H,3-4,18H2,1-2H3
InChIKeyXIBJZTBGQDTUOO-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.75
Rot. Bonds7

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

ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 43854440) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID43854440
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Nameethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccccc1OCC
InChIInChI=1S/C28H27N3O4/c1-3-34-23-17-11-8-14-20(23)25-24(27(33)35-4-2)26(32)30(18-19-12-6-5-7-13-19)28-29-21-15-9-10-16-22(21)31(25)28/h5-17,24-25H,3-4,18H2,1-2H3
InChIKeyXIBJZTBGQDTUOO-UHFFFAOYSA-N
XLogP4.75
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854425
ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17190639
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277
ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
ethyl (3R,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110773
ethyl (3S,4R)-1-butyl-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110772
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854485
ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40920822
ethyl (3S,4S)-1-butyl-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103982
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl (3R,4S)-1-butyl-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110780

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 43854440) is ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccccc1OCC.
What is the InChIKey of ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XIBJZTBGQDTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-3-34-23-17-11-8-14-20(23)25-24(27(33)35-4-2)26(32)30(18-19-12-6-5-7-13-19)28-29-21-15-9-10-16-22(21)31(25)28/h5-17,24-25H,3-4,18H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 43854440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).