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

C27H27N3O3 — CID 29110827

IUPACethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc3ccccc23)n2c1nc1ccccc12
InChIInChI=1S/C27H27N3O3/c1-3-5-17-29-25(31)23(26(32)33-4-2)24(20-14-10-12-18-11-6-7-13-19(18)20)30-22-16-9-8-15-21(22)28-27(29)30/h6-16,23-24H,3-5,17H2,1-2H3/t23-,24-/m0/s1
InChIKeyMMSYQGHRZTWHTN-ZEQRLZLVSA-N
MW441.53 g/mol
LogP5.10
Rot. Bonds6

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

ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110827) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110827
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Nameethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc3ccccc23)n2c1nc1ccccc12
InChIInChI=1S/C27H27N3O3/c1-3-5-17-29-25(31)23(26(32)33-4-2)24(20-14-10-12-18-11-6-7-13-19(18)20)30-22-16-9-8-15-21(22)28-27(29)30/h6-16,23-24H,3-5,17H2,1-2H3/t23-,24-/m0/s1
InChIKeyMMSYQGHRZTWHTN-ZEQRLZLVSA-N
XLogP5.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.10
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-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110827) is ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc3ccccc23)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is MMSYQGHRZTWHTN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-5-17-29-25(31)23(26(32)33-4-2)24(20-14-10-12-18-11-6-7-13-19(18)20)30-22-16-9-8-15-21(22)28-27(29)30/h6-16,23-24H,3-5,17H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.10, 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-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).