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

C24H26FN3O3 — CID 29111014

IUPACethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(F)c2)n2c1nc1ccccc12
InChIInChI=1S/C24H26FN3O3/c1-3-5-8-14-27-22(29)20(23(30)31-4-2)21(16-10-9-11-17(25)15-16)28-19-13-7-6-12-18(19)26-24(27)28/h6-7,9-13,15,20-21H,3-5,8,14H2,1-2H3/t20-,21+/m1/s1
InChIKeySHCVKGTUSAANOJ-RTWAWAEBSA-N
MW423.49 g/mol
LogP4.48
Rot. Bonds7

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

ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29111014) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29111014
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nameethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(F)c2)n2c1nc1ccccc12
InChIInChI=1S/C24H26FN3O3/c1-3-5-8-14-27-22(29)20(23(30)31-4-2)21(16-10-9-11-17(25)15-16)28-19-13-7-6-12-18(19)26-24(27)28/h6-7,9-13,15,20-21H,3-5,8,14H2,1-2H3/t20-,21+/m1/s1
InChIKeySHCVKGTUSAANOJ-RTWAWAEBSA-N
XLogP4.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160945
ethyl (3S,4S)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160944
ethyl (3S,4S)-4-(3-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111036
ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653686
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110634
ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29104066
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-(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,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 (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29111014) is ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(F)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SHCVKGTUSAANOJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-3-5-8-14-27-22(29)20(23(30)31-4-2)21(16-10-9-11-17(25)15-16)28-19-13-7-6-12-18(19)26-24(27)28/h6-7,9-13,15,20-21H,3-5,8,14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(3-fluorophenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29111014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).