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

C27H25N3O4 — CID 43854485

IUPACethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)cc1
InChIInChI=1S/C27H25N3O4/c1-2-34-26(33)23-24(19-12-14-20(31)15-13-19)30-22-11-7-6-10-21(22)28-27(30)29(25(23)32)17-16-18-8-4-3-5-9-18/h3-15,23-24,31H,2,16-17H2,1H3
InChIKeyNNLGQLDBMLPYNK-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.10
Rot. Bonds6

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

ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 43854485) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID43854485
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)cc1
InChIInChI=1S/C27H25N3O4/c1-2-34-26(33)23-24(19-12-14-20(31)15-13-19)30-22-11-7-6-10-21(22)28-27(30)29(25(23)32)17-16-18-8-4-3-5-9-18/h3-15,23-24,31H,2,16-17H2,1H3
InChIKeyNNLGQLDBMLPYNK-UHFFFAOYSA-N
XLogP4.10
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 43854485) is ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2C1c1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is NNLGQLDBMLPYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-34-26(33)23-24(19-12-14-20(31)15-13-19)30-22-11-7-6-10-21(22)28-27(30)29(25(23)32)17-16-18-8-4-3-5-9-18/h3-15,23-24,31H,2,16-17H2,1H3.
What are the key properties of ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 43854485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).