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

C19H17N3O5 — CID 136823845

IUPACethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C19H17N3O5/c1-2-27-18(26)15-16(10-7-8-13(23)14(24)9-10)22-12-6-4-3-5-11(12)20-19(22)21-17(15)25/h3-9,15-16,23-24H,2H2,1H3,(H,20,21,25)/t15-,16-/m1/s1
InChIKeyIULYMLMOKWSZLT-HZPDHXFCSA-N
MW367.36 g/mol
LogP2.17
Rot. Bonds3

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

ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 136823845) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID136823845
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Nameethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C19H17N3O5/c1-2-27-18(26)15-16(10-7-8-13(23)14(24)9-10)22-12-6-4-3-5-11(12)20-19(22)21-17(15)25/h3-9,15-16,23-24H,2H2,1H3,(H,20,21,25)/t15-,16-/m1/s1
InChIKeyIULYMLMOKWSZLT-HZPDHXFCSA-N
XLogP2.17
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
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 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
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 (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 (3S,4R)-4-[4-(3-methylbutoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895887
ethyl (3R,4R)-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895894
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 136823845) is ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is IULYMLMOKWSZLT-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-27-18(26)15-16(10-7-8-13(23)14(24)9-10)22-12-6-4-3-5-11(12)20-19(22)21-17(15)25/h3-9,15-16,23-24H,2H2,1H3,(H,20,21,25)/t15-,16-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 136823845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).