2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine

C21H20BrFN4 — CID 129169465

IUPAC2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine
SMILES[H]/N=C(\c1ccccn1)C(C)(Br)C(NCc1ccccc1F)c1ccccn1
InChIInChI=1S/C21H20BrFN4/c1-21(22,19(24)17-10-4-6-12-25-17)20(18-11-5-7-13-26-18)27-14-15-8-2-3-9-16(15)23/h2-13,20,24,27H,14H2,1H3/b24-19+
InChIKeyOVPMVTIMRDCTJG-LYBHJNIJSA-N
MW427.32 g/mol
LogP4.67
Rot. Bonds7

About 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine

2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine (PubChem CID 129169465) has the molecular formula C21H20BrFN4 and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine
PubChem CID129169465
Molecular FormulaC21H20BrFN4
Molecular Weight427.32 g/mol
Exact Mass426.09
IUPAC Name2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine
SMILES[H]/N=C(\c1ccccn1)C(C)(Br)C(NCc1ccccc1F)c1ccccn1
InChIInChI=1S/C21H20BrFN4/c1-21(22,19(24)17-10-4-6-12-25-17)20(18-11-5-7-13-26-18)27-14-15-8-2-3-9-16(15)23/h2-13,20,24,27H,14H2,1H3/b24-19+
InChIKeyOVPMVTIMRDCTJG-LYBHJNIJSA-N
XLogP4.67
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine (CID 129169465) is 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine is [H]/N=C(\c1ccccn1)C(C)(Br)C(NCc1ccccc1F)c1ccccn1.
What is the InChIKey of 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine?
The InChIKey is OVPMVTIMRDCTJG-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H20BrFN4/c1-21(22,19(24)17-10-4-6-12-25-17)20(18-11-5-7-13-26-18)27-14-15-8-2-3-9-16(15)23/h2-13,20,24,27H,14H2,1H3/b24-19+.
What are the key properties of 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine?
2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine has a molecular weight of 427.32 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-fluorophenyl)methyl]-3-imino-2-methyl-1,3-dipyridin-2-ylpropan-1-amine is sourced from PubChem (CID 129169465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).