7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine

C17H15BrFN5 — CID 165380314

IUPAC7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(F)c(Br)cc21
InChIInChI=1S/C17H15BrFN5/c1-10(20)24-15-9-13(18)14(19)8-12(15)16(22-17(24)21)23(2)11-6-4-3-5-7-11/h3-9,20-21H,1-2H3/b20-10+,21-17+
InChIKeyHFMGOZPDHXYKIX-NYBGIHQWSA-N
MW388.24 g/mol
LogP4.03
Rot. Bonds2

About 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine

7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine (PubChem CID 165380314) has the molecular formula C17H15BrFN5 and a molecular weight of 388.24 g/mol. Its IUPAC name is 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine
PubChem CID165380314
Molecular FormulaC17H15BrFN5
Molecular Weight388.24 g/mol
Exact Mass387.05
IUPAC Name7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(F)c(Br)cc21
InChIInChI=1S/C17H15BrFN5/c1-10(20)24-15-9-13(18)14(19)8-12(15)16(22-17(24)21)23(2)11-6-4-3-5-7-11/h3-9,20-21H,1-2H3/b20-10+,21-17+
InChIKeyHFMGOZPDHXYKIX-NYBGIHQWSA-N
XLogP4.03
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine?
The IUPAC name of 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine (CID 165380314) is 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine.
What is the SMILES notation for 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine?
The canonical SMILES for 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine is [H]/N=C(\C)n1/c(=N/[H])nc(N(C)c2ccccc2)c2cc(F)c(Br)cc21.
What is the InChIKey of 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine?
The InChIKey is HFMGOZPDHXYKIX-NYBGIHQWSA-N. The full InChI is InChI=1S/C17H15BrFN5/c1-10(20)24-15-9-13(18)14(19)8-12(15)16(22-17(24)21)23(2)11-6-4-3-5-7-11/h3-9,20-21H,1-2H3/b20-10+,21-17+.
What are the key properties of 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine?
7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine has a molecular weight of 388.24 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethanimidoyl-6-fluoro-2-imino-N-methyl-N-phenylquinazolin-4-amine is sourced from PubChem (CID 165380314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).