2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one

C19H20FN3O2 — CID 58122433

IUPAC2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one
SMILESCN1CC(O)C(=O)N(Cc2ccc(F)cc2)/C1=N/Cc1ccccc1
InChIInChI=1S/C19H20FN3O2/c1-22-13-17(24)18(25)23(12-15-7-9-16(20)10-8-15)19(22)21-11-14-5-3-2-4-6-14/h2-10,17,24H,11-13H2,1H3/b21-19+
InChIKeyZEMYPNHUVKSJGJ-XUTLUUPISA-N
MW341.39 g/mol
LogP2.02
Rot. Bonds4

About 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one

2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one (PubChem CID 58122433) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one
PubChem CID58122433
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one
SMILESCN1CC(O)C(=O)N(Cc2ccc(F)cc2)/C1=N/Cc1ccccc1
InChIInChI=1S/C19H20FN3O2/c1-22-13-17(24)18(25)23(12-15-7-9-16(20)10-8-15)19(22)21-11-14-5-3-2-4-6-14/h2-10,17,24H,11-13H2,1H3/b21-19+
InChIKeyZEMYPNHUVKSJGJ-XUTLUUPISA-N
XLogP2.02
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorophenyl)-3-hydroxy-1-methyl-3,6,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-4-one
CID 58122331
3-[(4-Fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinane-2,4-dione
CID 58122339
6-(4-fluorophenyl)-3-hydroxy-9-methyl-3,6,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-4-one
CID 58122370
3-[(4-Fluorophenyl)methyl]-2,5-dihydroxy-1-(3-methyloct-1-yn-3-yl)-1,3-diazinan-4-one
CID 90995386
3-[(4-Fluorophenyl)methyl]-5-hydroxy-1-methyl-2-methylidene-1,3-diazinan-4-one
CID 91097823
3-[(4-Fluorophenyl)methyl]-5-hydroxy-1-propyl-1,3-diazinane-2,4-dione
CID 91568995
3-Cyclohexyl-2-(4-fluorophenyl)-5-hydroxy-4,5-dihydropyrimidin-6-one
CID 123401378
3-[(5-Fluoro-2-methylphenyl)methyl]-5-hydroxy-2-piperidin-1-ylpyrimidin-4-one
CID 129127427
(2S)-N-ethyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-hydroxypropanamide
CID 145297782
N-ethyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2-hydroxypropanamide
CID 145297798
1,3-Dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 404988
1,3-Dibenzyl-5,5-dihydroxy-1,3-diazinane-2,4,6-trione
CID 100941850

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one?
The IUPAC name of 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one (CID 58122433) is 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one?
The canonical SMILES for 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one is CN1CC(O)C(=O)N(Cc2ccc(F)cc2)/C1=N/Cc1ccccc1.
What is the InChIKey of 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one?
The InChIKey is ZEMYPNHUVKSJGJ-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-22-13-17(24)18(25)23(12-15-7-9-16(20)10-8-15)19(22)21-11-14-5-3-2-4-6-14/h2-10,17,24H,11-13H2,1H3/b21-19+.
What are the key properties of 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one?
2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one has a molecular weight of 341.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-3-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 58122433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).