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

C24H26N4O5 — CID 29160820

IUPACethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H26N4O5/c1-4-33-23(30)20-21(16-8-7-9-17(14-16)28(31)32)27-19-11-6-5-10-18(19)25-24(27)26(22(20)29)13-12-15(2)3/h5-11,14-15,20-21H,4,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyDUDJDQYNGYYXQC-LEWJYISDSA-N
MW450.50 g/mol
LogP4.11
Rot. Bonds7

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

ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160820) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160820
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Nameethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H26N4O5/c1-4-33-23(30)20-21(16-8-7-9-17(14-16)28(31)32)27-19-11-6-5-10-18(19)25-24(27)26(22(20)29)13-12-15(2)3/h5-11,14-15,20-21H,4,12-13H2,1-3H3/t20-,21+/m0/s1
InChIKeyDUDJDQYNGYYXQC-LEWJYISDSA-N
XLogP4.11
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.11
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,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790
ethyl (3R,4R)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160945
ethyl (3S,4S)-4-(3-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160944
ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl (3S,4S)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160800
ethyl (3S,4R)-4-(4-fluorophenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160804
ethyl (3S,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160897
ethyl (3R,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160896
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160864
ethyl (3R,4R)-1-(3-methylbutyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160892
ethyl 1-butyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17229424
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160840

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160820) is ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is DUDJDQYNGYYXQC-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-4-33-23(30)20-21(16-8-7-9-17(14-16)28(31)32)27-19-11-6-5-10-18(19)25-24(27)26(22(20)29)13-12-15(2)3/h5-11,14-15,20-21H,4,12-13H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-(3-methylbutyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).