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

C24H27N3O5 — CID 29160517

IUPACethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1
InChIInChI=1S/C24H27N3O5/c1-4-31-17-10-8-9-16(15-17)21-20(23(29)32-5-2)22(28)26(13-14-30-3)24-25-18-11-6-7-12-19(18)27(21)24/h6-12,15,20-21H,4-5,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyCLZHEBICJGAUHY-NHCUHLMSSA-N
MW437.50 g/mol
LogP3.20
Rot. Bonds8

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

ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160517) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160517
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1
InChIInChI=1S/C24H27N3O5/c1-4-31-17-10-8-9-16(15-17)21-20(23(29)32-5-2)22(28)26(13-14-30-3)24-25-18-11-6-7-12-19(18)27(21)24/h6-12,15,20-21H,4-5,13-14H2,1-3H3/t20-,21-/m1/s1
InChIKeyCLZHEBICJGAUHY-NHCUHLMSSA-N
XLogP3.20
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4S)-4-(3-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111036
ethyl 1-(2-methoxyethyl)-4-(3-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036526
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
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-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160635
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,4S)-1-(2-methoxyethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160315
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160540
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 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653686
ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653631

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160517) is ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OCC)c1.
What is the InChIKey of ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is CLZHEBICJGAUHY-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-31-17-10-8-9-16(15-17)21-20(23(29)32-5-2)22(28)26(13-14-30-3)24-25-18-11-6-7-12-19(18)27(21)24/h6-12,15,20-21H,4-5,13-14H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).