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

C18H16N4O3 — CID 136823869

IUPACethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1
InChIInChI=1S/C18H16N4O3/c1-2-25-17(24)14-15(11-7-9-19-10-8-11)22-13-6-4-3-5-12(13)20-18(22)21-16(14)23/h3-10,14-15H,2H2,1H3,(H,20,21,23)/t14-,15-/m1/s1
InChIKeyZZQSXLPBQCENGX-HUUCEWRRSA-N
MW336.35 g/mol
LogP2.15
Rot. Bonds3

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

ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 136823869) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID136823869
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1
InChIInChI=1S/C18H16N4O3/c1-2-25-17(24)14-15(11-7-9-19-10-8-11)22-13-6-4-3-5-12(13)20-18(22)21-16(14)23/h3-10,14-15H,2H2,1H3,(H,20,21,23)/t14-,15-/m1/s1
InChIKeyZZQSXLPBQCENGX-HUUCEWRRSA-N
XLogP2.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.15
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)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823867
ethyl (3S,4S)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934061
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-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823845
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-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
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)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 136823869) is ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1.
What is the InChIKey of ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ZZQSXLPBQCENGX-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-17(24)14-15(11-7-9-19-10-8-11)22-13-6-4-3-5-12(13)20-18(22)21-16(14)23/h3-10,14-15H,2H2,1H3,(H,20,21,23)/t14-,15-/m1/s1.
What are the key properties of ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 136823869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).