ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

C22H23N3O6 — CID 135645281

IUPACethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-5-31-21(27)16-17(12-10-11-15(28-2)19(30-4)18(12)29-3)25-14-9-7-6-8-13(14)23-22(25)24-20(16)26/h6-11,16-17H,5H2,1-4H3,(H,23,24,26)
InChIKeyQXOONSPHDAWTHI-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135645281) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135645281
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-5-31-21(27)16-17(12-10-11-15(28-2)19(30-4)18(12)29-3)25-14-9-7-6-8-13(14)23-22(25)24-20(16)26/h6-11,16-17H,5H2,1-4H3,(H,23,24,26)
InChIKeyQXOONSPHDAWTHI-UHFFFAOYSA-N
XLogP2.78
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616404
ethyl (3R,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915539
ethyl (3S,4S)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915542
ethyl (3S,4R)-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895913
ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289281
ethyl (3R,4R)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823835
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
ethyl (3R,4R)-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895894
ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823869
ethyl (3R,4R)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823867
ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135645281) is ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is QXOONSPHDAWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-5-31-21(27)16-17(12-10-11-15(28-2)19(30-4)18(12)29-3)25-14-9-7-6-8-13(14)23-22(25)24-20(16)26/h6-11,16-17H,5H2,1-4H3,(H,23,24,26).
What are the key properties of ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135645281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).