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

C19H15Cl2N3O3 — CID 136823872

IUPACethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-18(26)15-16(11-8-7-10(20)9-12(11)21)24-14-6-4-3-5-13(14)22-19(24)23-17(15)25/h3-9,15-16H,2H2,1H3,(H,22,23,25)/t15-,16-/m0/s1
InChIKeyLRKAXPPUCQLWFB-HOTGVXAUSA-N
MW404.25 g/mol
LogP4.06
Rot. Bonds3

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

ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 136823872) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID136823872
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Nameethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-18(26)15-16(11-8-7-10(20)9-12(11)21)24-14-6-4-3-5-13(14)22-19(24)23-17(15)25/h3-9,15-16H,2H2,1H3,(H,22,23,25)/t15-,16-/m0/s1
InChIKeyLRKAXPPUCQLWFB-HOTGVXAUSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 136823872) is ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LRKAXPPUCQLWFB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-2-27-18(26)15-16(11-8-7-10(20)9-12(11)21)24-14-6-4-3-5-13(14)22-19(24)23-17(15)25/h3-9,15-16H,2H2,1H3,(H,22,23,25)/t15-,16-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 136823872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).