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

C23H25N3O4 — CID 29160315

IUPACethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H25N3O4/c1-4-30-22(28)19-20(16-11-9-15(2)10-12-16)26-18-8-6-5-7-17(18)24-23(26)25(21(19)27)13-14-29-3/h5-12,19-20H,4,13-14H2,1-3H3/t19-,20-/m1/s1
InChIKeyFRQKGLUJGKDIED-WOJBJXKFSA-N
MW407.47 g/mol
LogP3.11
Rot. Bonds6

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

ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160315) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160315
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H25N3O4/c1-4-30-22(28)19-20(16-11-9-15(2)10-12-16)26-18-8-6-5-7-17(18)24-23(26)25(21(19)27)13-14-29-3/h5-12,19-20H,4,13-14H2,1-3H3/t19-,20-/m1/s1
InChIKeyFRQKGLUJGKDIED-WOJBJXKFSA-N
XLogP3.11
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl (3S,4S)-4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160330
ethyl 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036521
ethyl (3S,4R)-1-(2-methoxyethyl)-2-oxo-4-pyridin-4-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29136329
ethyl (3R,4R)-1-(2-methoxyethyl)-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160430
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160540
ethyl 1-(2-methoxyethyl)-4-(3-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036526
ethyl (3S,4S)-4-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160635
ethyl 4-(3,4-dihydroxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036546
ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989815
ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160517
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160315) is ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is FRQKGLUJGKDIED-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-30-22(28)19-20(16-11-9-15(2)10-12-16)26-18-8-6-5-7-17(18)24-23(26)25(21(19)27)13-14-29-3/h5-12,19-20H,4,13-14H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).