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

C22H23N3O6 — CID 17036546

IUPACethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(O)c(O)c1
InChIInChI=1S/C22H23N3O6/c1-3-31-21(29)18-19(13-8-9-16(26)17(27)12-13)25-15-7-5-4-6-14(15)23-22(25)24(20(18)28)10-11-30-2/h4-9,12,18-19,26-27H,3,10-11H2,1-2H3
InChIKeyYMGSUZWZXSUJGB-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.21
Rot. Bonds6

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

ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17036546) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17036546
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(O)c(O)c1
InChIInChI=1S/C22H23N3O6/c1-3-31-21(29)18-19(13-8-9-16(26)17(27)12-13)25-15-7-5-4-6-14(15)23-22(25)24(20(18)28)10-11-30-2/h4-9,12,18-19,26-27H,3,10-11H2,1-2H3
InChIKeyYMGSUZWZXSUJGB-UHFFFAOYSA-N
XLogP2.21
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17036546) is ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(CCOC)c2nc3ccccc3n2C1c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is YMGSUZWZXSUJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-31-21(29)18-19(13-8-9-16(26)17(27)12-13)25-15-7-5-4-6-14(15)23-22(25)24(20(18)28)10-11-30-2/h4-9,12,18-19,26-27H,3,10-11H2,1-2H3.
What are the key properties of ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17036546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).