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

C23H24BrN3O3 — CID 29110634

IUPACethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Br)c2)n2c1nc1ccccc12
InChIInChI=1S/C23H24BrN3O3/c1-3-5-13-26-21(28)19(22(29)30-4-2)20(15-9-8-10-16(24)14-15)27-18-12-7-6-11-17(18)25-23(26)27/h6-12,14,19-20H,3-5,13H2,1-2H3/t19-,20-/m1/s1
InChIKeyBEOLANTUADFSBK-WOJBJXKFSA-N
MW470.37 g/mol
LogP4.71
Rot. Bonds6

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

ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110634) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110634
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Nameethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Br)c2)n2c1nc1ccccc12
InChIInChI=1S/C23H24BrN3O3/c1-3-5-13-26-21(28)19(22(29)30-4-2)20(15-9-8-10-16(24)14-15)27-18-12-7-6-11-17(18)25-23(26)27/h6-12,14,19-20H,3-5,13H2,1-2H3/t19-,20-/m1/s1
InChIKeyBEOLANTUADFSBK-WOJBJXKFSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110634) is ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Br)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is BEOLANTUADFSBK-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-3-5-13-26-21(28)19(22(29)30-4-2)20(15-9-8-10-16(24)14-15)27-18-12-7-6-11-17(18)25-23(26)27/h6-12,14,19-20H,3-5,13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 470.37 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).