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

C22H25N3O4 — CID 29110915

IUPACethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccco2)n2c1nc1ccccc12
InChIInChI=1S/C22H25N3O4/c1-3-5-8-13-24-20(26)18(21(27)28-4-2)19(17-12-9-14-29-17)25-16-11-7-6-10-15(16)23-22(24)25/h6-7,9-12,14,18-19H,3-5,8,13H2,1-2H3/t18-,19-/m1/s1
InChIKeyPXBJXMZWWRNUAJ-RTBURBONSA-N
MW395.46 g/mol
LogP3.93
Rot. Bonds7

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

ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110915) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110915
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccco2)n2c1nc1ccccc12
InChIInChI=1S/C22H25N3O4/c1-3-5-8-13-24-20(26)18(21(27)28-4-2)19(17-12-9-14-29-17)25-16-11-7-6-10-15(16)23-22(24)25/h6-7,9-12,14,18-19H,3-5,8,13H2,1-2H3/t18-,19-/m1/s1
InChIKeyPXBJXMZWWRNUAJ-RTBURBONSA-N
XLogP3.93
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.93
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'}

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Related Compounds

ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
ethyl 1-butyl-2-oxo-4-pyridin-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653654
ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17229420
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927
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-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160272
ethyl (3S,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160269
ethyl (3R,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110843
ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110842
ethyl (3R,4S)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110978

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110915) is ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccco2)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PXBJXMZWWRNUAJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-5-8-13-24-20(26)18(21(27)28-4-2)19(17-12-9-14-29-17)25-16-11-7-6-10-15(16)23-22(24)25/h6-7,9-12,14,18-19H,3-5,8,13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).