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

C23H24N4O5 — CID 17229424

IUPACethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2c1nc1ccccc12
InChIInChI=1S/C23H24N4O5/c1-3-5-14-25-21(28)19(22(29)32-4-2)20(15-10-12-16(13-11-15)27(30)31)26-18-9-7-6-8-17(18)24-23(25)26/h6-13,19-20H,3-5,14H2,1-2H3
InChIKeyIPHGOTITXFZFKG-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.86
Rot. Bonds7

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

ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17229424) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17229424
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2c1nc1ccccc12
InChIInChI=1S/C23H24N4O5/c1-3-5-14-25-21(28)19(22(29)32-4-2)20(15-10-12-16(13-11-15)27(30)31)26-18-9-7-6-8-17(18)24-23(25)26/h6-13,19-20H,3-5,14H2,1-2H3
InChIKeyIPHGOTITXFZFKG-UHFFFAOYSA-N
XLogP3.86
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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,4S)-1-butyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110668
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 (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111054
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl (3S,4S)-1-butyl-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103982
ethyl 1-butyl-2-oxo-4-pyridin-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653654
ethyl (3S,4R)-1-butyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29104066
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110634

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17229424) is ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)n2c1nc1ccccc12.
What is the InChIKey of ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is IPHGOTITXFZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-3-5-14-25-21(28)19(22(29)32-4-2)20(15-10-12-16(13-11-15)27(30)31)26-18-9-7-6-8-17(18)24-23(25)26/h6-13,19-20H,3-5,14H2,1-2H3.
What are the key properties of ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17229424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).