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

C23H24ClN3O3 — CID 29104066

IUPACethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12
InChIInChI=1S/C23H24ClN3O3/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-/m0/s1
InChIKeyXGYVWIHICWWXPS-PMACEKPBSA-N
MW425.92 g/mol
LogP4.61
Rot. Bonds6

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

ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29104066) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29104066
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Nameethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12
InChIInChI=1S/C23H24ClN3O3/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-/m0/s1
InChIKeyXGYVWIHICWWXPS-PMACEKPBSA-N
XLogP4.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.61
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 (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29104066) is ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(Cl)c2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XGYVWIHICWWXPS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24ClN3O3/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-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 425.92 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).