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

C20H19N3O5 — CID 137317245

IUPACethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H19N3O5/c1-3-28-19(26)16-17(11-8-9-15(27-2)14(24)10-11)23-13-7-5-4-6-12(13)21-20(23)22-18(16)25/h4-10,16-17,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyWZNWYBBAOJGNFY-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 137317245) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID137317245
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Nameethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H19N3O5/c1-3-28-19(26)16-17(11-8-9-15(27-2)14(24)10-11)23-13-7-5-4-6-12(13)21-20(23)22-18(16)25/h4-10,16-17,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyWZNWYBBAOJGNFY-UHFFFAOYSA-N
XLogP2.47
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823845
ethyl (3R,4R)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062
ethyl (3S,4S)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
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 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289281
ethyl (3S,4R)-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895913
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl (3R,4R)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823835
ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135645281
ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 137317245) is ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1c1ccc(OC)c(O)c1.
What is the InChIKey of ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is WZNWYBBAOJGNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-28-19(26)16-17(11-8-9-15(27-2)14(24)10-11)23-13-7-5-4-6-12(13)21-20(23)22-18(16)25/h4-10,16-17,24H,3H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 137317245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).