(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine

C23H19ClFN3O — CID 11750150

IUPAC(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine
SMILESCC1=CC2=NC(c3ccc(Cl)cc3)=C(/C=N/OCc3cccc(F)c3)CN2C=C1
InChIInChI=1S/C23H19ClFN3O/c1-16-9-10-28-14-19(13-26-29-15-17-3-2-4-21(25)12-17)23(27-22(28)11-16)18-5-7-20(24)8-6-18/h2-13H,14-15H2,1H3/b26-13+
InChIKeyUJHKCCDXPGXKBR-LGJNPRDNSA-N
MW407.88 g/mol
LogP5.58
Rot. Bonds5

About (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine

(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine (PubChem CID 11750150) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine
PubChem CID11750150
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC Name(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine
SMILESCC1=CC2=NC(c3ccc(Cl)cc3)=C(/C=N/OCc3cccc(F)c3)CN2C=C1
InChIInChI=1S/C23H19ClFN3O/c1-16-9-10-28-14-19(13-26-29-15-17-3-2-4-21(25)12-17)23(27-22(28)11-16)18-5-7-20(24)8-6-18/h2-13H,14-15H2,1H3/b26-13+
InChIKeyUJHKCCDXPGXKBR-LGJNPRDNSA-N
XLogP5.58
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine (CID 11750150) is (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine is CC1=CC2=NC(c3ccc(Cl)cc3)=C(/C=N/OCc3cccc(F)c3)CN2C=C1.
What is the InChIKey of (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine?
The InChIKey is UJHKCCDXPGXKBR-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c1-16-9-10-28-14-19(13-26-29-15-17-3-2-4-21(25)12-17)23(27-22(28)11-16)18-5-7-20(24)8-6-18/h2-13H,14-15H2,1H3/b26-13+.
What are the key properties of (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine?
(E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine has a molecular weight of 407.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-chlorophenyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3-fluorophenyl)methoxy]methanimine is sourced from PubChem (CID 11750150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).