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

C25H29N3O5 — CID 29160540

IUPACethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1
InChIInChI=1S/C25H29N3O5/c1-4-15-33-18-12-10-17(11-13-18)22-21(24(30)32-5-2)23(29)27(14-16-31-3)25-26-19-8-6-7-9-20(19)28(22)25/h6-13,21-22H,4-5,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeySGTBRNFOLGTLJU-YADHBBJMSA-N
MW451.52 g/mol
LogP3.59
Rot. Bonds9

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

ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160540) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160540
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1
InChIInChI=1S/C25H29N3O5/c1-4-15-33-18-12-10-17(11-13-18)22-21(24(30)32-5-2)23(29)27(14-16-31-3)25-26-19-8-6-7-9-20(19)28(22)25/h6-13,21-22H,4-5,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeySGTBRNFOLGTLJU-YADHBBJMSA-N
XLogP3.59
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.59
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)-1-butyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110668
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111054
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-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,4S)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110978
ethyl (3S,4R)-4-(4-ethoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110979
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
ethyl (3R,4S)-4-(3-ethoxyphenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160517

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160540) is ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCOc1ccc([C@H]2[C@@H](C(=O)OCC)C(=O)N(CCOC)c3nc4ccccc4n32)cc1.
What is the InChIKey of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SGTBRNFOLGTLJU-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-4-15-33-18-12-10-17(11-13-18)22-21(24(30)32-5-2)23(29)27(14-16-31-3)25-26-19-8-6-7-9-20(19)28(22)25/h6-13,21-22H,4-5,14-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-(2-methoxyethyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).