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

C19H16ClN3O3 — CID 135906122

IUPACethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3/c1-2-26-18(25)15-16(11-7-9-12(20)10-8-11)23-14-6-4-3-5-13(14)21-19(23)22-17(15)24/h3-10,15-16H,2H2,1H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyXPBQASOWWNQIAV-JKSUJKDBSA-N
MW369.81 g/mol
LogP3.41
Rot. Bonds3

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

ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135906122) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135906122
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Nameethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3/c1-2-26-18(25)15-16(11-7-9-12(20)10-8-11)23-14-6-4-3-5-13(14)21-19(23)22-17(15)24/h3-10,15-16H,2H2,1H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyXPBQASOWWNQIAV-JKSUJKDBSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135906122) is ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(4-chlorophenyl)-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)cc1.
What is the InChIKey of ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is XPBQASOWWNQIAV-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-2-26-18(25)15-16(11-7-9-12(20)10-8-11)23-14-6-4-3-5-13(14)21-19(23)22-17(15)24/h3-10,15-16H,2H2,1H3,(H,21,22,24)/t15-,16+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135906122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).