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

C27H25N3O5 — CID 17190639

IUPACethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H25N3O5/c1-3-35-26(33)23-24(18-13-14-21(31)22(15-18)34-2)30-20-12-8-7-11-19(20)28-27(30)29(25(23)32)16-17-9-5-4-6-10-17/h4-15,23-24,31H,3,16H2,1-2H3
InChIKeyRNWQQUYHJPNURM-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.07
Rot. Bonds6

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

ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17190639) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17190639
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Nameethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C27H25N3O5/c1-3-35-26(33)23-24(18-13-14-21(31)22(15-18)34-2)30-20-12-8-7-11-19(20)28-27(30)29(25(23)32)16-17-9-5-4-6-10-17/h4-15,23-24,31H,3,16H2,1-2H3
InChIKeyRNWQQUYHJPNURM-UHFFFAOYSA-N
XLogP4.07
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (3S,4R)-1-butyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110752
ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854425
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,4S)-1-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111082
ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036546
ethyl (3R,4R)-1-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110811
ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40920822
ethyl 1-benzyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854440
ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854485
ethyl 4-(3-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854481
ethyl (3S,4S)-4-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160635
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160864

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17190639) is ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is RNWQQUYHJPNURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-35-26(33)23-24(18-13-14-21(31)22(15-18)34-2)30-20-12-8-7-11-19(20)28-27(30)29(25(23)32)16-17-9-5-4-6-10-17/h4-15,23-24,31H,3,16H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17190639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).