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

C28H27N3O4 — CID 40920822

IUPACethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O4/c1-3-35-27(33)24-25(20-13-15-21(34-2)16-14-20)31-23-12-8-7-11-22(23)29-28(31)30(26(24)32)18-17-19-9-5-4-6-10-19/h4-16,24-25H,3,17-18H2,1-2H3/t24-,25-/m0/s1
InChIKeyLOOCEAQWIDKKLP-DQEYMECFSA-N
MW469.54 g/mol
LogP4.40
Rot. Bonds7

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

ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 40920822) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID40920822
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Nameethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O4/c1-3-35-27(33)24-25(20-13-15-21(34-2)16-14-20)31-23-12-8-7-11-22(23)29-28(31)30(26(24)32)18-17-19-9-5-4-6-10-19/h4-16,24-25H,3,17-18H2,1-2H3/t24-,25-/m0/s1
InChIKeyLOOCEAQWIDKKLP-DQEYMECFSA-N
XLogP4.40
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-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 4-(4-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854485
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
ethyl (3R,4R)-4-(4-methoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160811
ethyl 4-(3-hydroxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 43854481
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989782
ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160910
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 4-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17036521
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 (3R,4S)-1-(3-methylbutyl)-2-oxo-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 40989790

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 40920822) is ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LOOCEAQWIDKKLP-DQEYMECFSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-3-35-27(33)24-25(20-13-15-21(34-2)16-14-20)31-23-12-8-7-11-22(23)29-28(31)30(26(24)32)18-17-19-9-5-4-6-10-19/h4-16,24-25H,3,17-18H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-(2-phenylethyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 40920822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).