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

C19H16FN3O3 — CID 135895861

IUPACethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-2-26-18(25)15-16(11-6-5-7-12(20)10-11)23-14-9-4-3-8-13(14)21-19(23)22-17(15)24/h3-10,15-16H,2H2,1H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyHZZGBPAYVZKUHT-JKSUJKDBSA-N
MW353.35 g/mol
LogP2.90
Rot. Bonds3

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

ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135895861) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135895861
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Nameethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-2-26-18(25)15-16(11-6-5-7-12(20)10-11)23-14-9-4-3-8-13(14)21-19(23)22-17(15)24/h3-10,15-16H,2H2,1H3,(H,21,22,24)/t15-,16+/m0/s1
InChIKeyHZZGBPAYVZKUHT-JKSUJKDBSA-N
XLogP2.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.90
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,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135895861) is ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is HZZGBPAYVZKUHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-26-18(25)15-16(11-6-5-7-12(20)10-11)23-14-9-4-3-8-13(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-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 353.35 g/mol, XLogP of 2.90, 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-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135895861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).