ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

C24H27N3O4 — CID 135895887

IUPACethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-4-30-23(29)20-21(16-9-11-17(12-10-16)31-14-13-15(2)3)27-19-8-6-5-7-18(19)25-24(27)26-22(20)28/h5-12,15,20-21H,4,13-14H2,1-3H3,(H,25,26,28)/t20-,21-/m0/s1
InChIKeyAEOGWRAUXPFLSD-SFTDATJTSA-N
MW421.50 g/mol
LogP4.18
Rot. Bonds7

About ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135895887) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135895887
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-4-30-23(29)20-21(16-9-11-17(12-10-16)31-14-13-15(2)3)27-19-8-6-5-7-18(19)25-24(27)26-22(20)28/h5-12,15,20-21H,4,13-14H2,1-3H3,(H,25,26,28)/t20-,21-/m0/s1
InChIKeyAEOGWRAUXPFLSD-SFTDATJTSA-N
XLogP4.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
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)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062
ethyl (3S,4S)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823869
ethyl (3R,4R)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823867
ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823845
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
ethyl (3R,4R)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823835
ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895861
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
ethyl (3R,4S)-4-(4-ethoxyphenyl)-1-(3-methylbutyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160896

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135895887) is ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1.
What is the InChIKey of ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is AEOGWRAUXPFLSD-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-30-23(29)20-21(16-9-11-17(12-10-16)31-14-13-15(2)3)27-19-8-6-5-7-18(19)25-24(27)26-22(20)28/h5-12,15,20-21H,4,13-14H2,1-3H3,(H,25,26,28)/t20-,21-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135895887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).