ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

C21H21N3O5 — CID 137289281

IUPACethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O5/c1-4-29-20(26)17-18(13-11-12(27-2)9-10-16(13)28-3)24-15-8-6-5-7-14(15)22-21(24)23-19(17)25/h5-11,17-18H,4H2,1-3H3,(H,22,23,25)
InChIKeyQUFLEQWUHNHJDV-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 137289281) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID137289281
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1cc(OC)ccc1OC
InChIInChI=1S/C21H21N3O5/c1-4-29-20(26)17-18(13-11-12(27-2)9-10-16(13)28-3)24-15-8-6-5-7-14(15)22-21(24)23-19(17)25/h5-11,17-18H,4H2,1-3H3,(H,22,23,25)
InChIKeyQUFLEQWUHNHJDV-UHFFFAOYSA-N
XLogP2.77
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 137289281) is ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is QUFLEQWUHNHJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-29-20(26)17-18(13-11-12(27-2)9-10-16(13)28-3)24-15-8-6-5-7-14(15)22-21(24)23-19(17)25/h5-11,17-18H,4H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 137289281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).