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

C29H29N3O4 — CID 16653631

IUPACethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12
InChIInChI=1S/C29H29N3O4/c1-3-5-18-31-27(33)25(28(34)35-4-2)26(32-24-17-10-9-16-23(24)30-29(31)32)20-12-11-15-22(19-20)36-21-13-7-6-8-14-21/h6-17,19,25-26H,3-5,18H2,1-2H3
InChIKeyHVXGNLFMKPUFQO-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.74
Rot. Bonds8

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

ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 16653631) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID16653631
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12
InChIInChI=1S/C29H29N3O4/c1-3-5-18-31-27(33)25(28(34)35-4-2)26(32-24-17-10-9-16-23(24)30-29(31)32)20-12-11-15-22(19-20)36-21-13-7-6-8-14-21/h6-17,19,25-26H,3-5,18H2,1-2H3
InChIKeyHVXGNLFMKPUFQO-UHFFFAOYSA-N
XLogP5.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
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 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 16653631) is ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is HVXGNLFMKPUFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-3-5-18-31-27(33)25(28(34)35-4-2)26(32-24-17-10-9-16-23(24)30-29(31)32)20-12-11-15-22(19-20)36-21-13-7-6-8-14-21/h6-17,19,25-26H,3-5,18H2,1-2H3.
What are the key properties of ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 16653631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).