7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine

C16H9ClF4IN5 — CID 156557790

IUPAC7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C16H9ClF4IN5/c17-8-1-2-12-13(3-8)26(7-23)15(24)25-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11/h1-7,23-24H/b23-7+,24-15+
InChIKeyVGFGPJNLEAEJGW-XMZPIQMLSA-N
MW509.63 g/mol
LogP5.03
Rot. Bonds3

About 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine

7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine (PubChem CID 156557790) has the molecular formula C16H9ClF4IN5 and a molecular weight of 509.63 g/mol. Its IUPAC name is 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
PubChem CID156557790
Molecular FormulaC16H9ClF4IN5
Molecular Weight509.63 g/mol
Exact Mass508.95
IUPAC Name7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C16H9ClF4IN5/c17-8-1-2-12-13(3-8)26(7-23)15(24)25-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11/h1-7,23-24H/b23-7+,24-15+
InChIKeyVGFGPJNLEAEJGW-XMZPIQMLSA-N
XLogP5.03
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine (CID 156557790) is 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(c2cc(F)cc(I)c2)C(F)(F)F)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is VGFGPJNLEAEJGW-XMZPIQMLSA-N. The full InChI is InChI=1S/C16H9ClF4IN5/c17-8-1-2-12-13(3-8)26(7-23)15(24)25-14(12)27(16(19,20)21)11-5-9(18)4-10(22)6-11/h1-7,23-24H/b23-7+,24-15+.
What are the key properties of 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine?
7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 509.63 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 156557790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).