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

C30H31N3O4 — CID 16653686

IUPACethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12
InChIInChI=1S/C30H31N3O4/c1-3-5-11-19-32-28(34)26(29(35)36-4-2)27(33-25-18-10-9-17-24(25)31-30(32)33)21-13-12-16-23(20-21)37-22-14-7-6-8-15-22/h6-10,12-18,20,26-27H,3-5,11,19H2,1-2H3
InChIKeyRMEQXVNEJWKDDZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.13
Rot. Bonds9

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

ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 16653686) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID16653686
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nameethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12
InChIInChI=1S/C30H31N3O4/c1-3-5-11-19-32-28(34)26(29(35)36-4-2)27(33-25-18-10-9-17-24(25)31-30(32)33)21-13-12-16-23(20-21)37-22-14-7-6-8-15-22/h6-10,12-18,20,26-27H,3-5,11,19H2,1-2H3
InChIKeyRMEQXVNEJWKDDZ-UHFFFAOYSA-N
XLogP6.13
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653631
ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110657
ethyl (3S,4S)-4-(3-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111036
ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111014
ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29104066
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110634
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
ethyl (3S,4R)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110979
ethyl (3R,4S)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110978
ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160517
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111054
ethyl (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 16653686) is ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCN1C(=O)C(C(=O)OCC)C(c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is RMEQXVNEJWKDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-5-11-19-32-28(34)26(29(35)36-4-2)27(33-25-18-10-9-17-24(25)31-30(32)33)21-13-12-16-23(20-21)37-22-14-7-6-8-15-22/h6-10,12-18,20,26-27H,3-5,11,19H2,1-2H3.
What are the key properties of ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 16653686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).