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

C19H25N3O4 — CID 29160309

IUPACethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1C(C)C
InChIInChI=1S/C19H25N3O4/c1-5-26-18(24)15-16(12(2)3)22-14-9-7-6-8-13(14)20-19(22)21(17(15)23)10-11-25-4/h6-9,12,15-16H,5,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyAIAVIKCJSKISMQ-CVEARBPZSA-N
MW359.43 g/mol
LogP2.41
Rot. Bonds6

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

ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160309) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29160309
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1C(C)C
InChIInChI=1S/C19H25N3O4/c1-5-26-18(24)15-16(12(2)3)22-14-9-7-6-8-13(14)20-19(22)21(17(15)23)10-11-25-4/h6-9,12,15-16H,5,10-11H2,1-4H3/t15-,16+/m1/s1
InChIKeyAIAVIKCJSKISMQ-CVEARBPZSA-N
XLogP2.41
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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,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 (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 (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 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 (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-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160681
ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160767

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160309) is ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1C(C)C.
What is the InChIKey of ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is AIAVIKCJSKISMQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-26-18(24)15-16(12(2)3)22-14-9-7-6-8-13(14)20-19(22)21(17(15)23)10-11-25-4/h6-9,12,15-16H,5,10-11H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-1-(2-methoxyethyl)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.41, 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)-2-oxo-4-propan-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).