ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C25H30N4O4 — CID 40989815

IUPACethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30N4O4/c1-5-33-24(31)21-22(17-11-13-18(14-12-17)27(2)3)29-20-10-7-6-9-19(20)26-25(29)28(23(21)30)15-8-16-32-4/h6-7,9-14,21-22H,5,8,15-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyIRSLNKGLUALEAZ-FCHUYYIVSA-N
MW450.54 g/mol
LogP3.25
Rot. Bonds8

About ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 40989815) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID40989815
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H30N4O4/c1-5-33-24(31)21-22(17-11-13-18(14-12-17)27(2)3)29-20-10-7-6-9-19(20)26-25(29)28(23(21)30)15-8-16-32-4/h6-7,9-14,21-22H,5,8,15-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyIRSLNKGLUALEAZ-FCHUYYIVSA-N
XLogP3.25
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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 (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
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 (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927
ethyl (3R,4S)-2-oxo-1-pentyl-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29111054
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,4S)-1-butyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110668

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 40989815) is ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is IRSLNKGLUALEAZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-5-33-24(31)21-22(17-11-13-18(14-12-17)27(2)3)29-20-10-7-6-9-19(20)26-25(29)28(23(21)30)15-8-16-32-4/h6-7,9-14,21-22H,5,8,15-16H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[4-(dimethylamino)phenyl]-1-(3-methoxypropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 40989815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).