N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C26H25F2N5 — CID 156557241

About N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 156557241) has the molecular formula C26H25F2N5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
• PubChem CID: 156557241
• Molecular Formula: C26H25F2N5
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
• SMILES: [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)c2cc(F)c(F)cc21
• InChI: InChI=1S/C26H25F2N5/c1-26(2,3)18-10-8-16(9-11-18)17-6-5-7-19(12-17)32(4)24-20-13-21(27)22(28)14-23(20)33(15-29)25(30)31-24/h5-15,29-30H,1-4H3/b29-15+,30-25+
• InChIKey: AFTCPHIASCUDBC-JVPQLBOFSA-N
• XLogP: 5.98
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?

The IUPAC name of N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 156557241) is N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

What is the SMILES notation for N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?

The canonical SMILES for N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)c2cc(F)c(F)cc21.

What is the InChIKey of N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?

The InChIKey is AFTCPHIASCUDBC-JVPQLBOFSA-N. The full InChI is InChI=1S/C26H25F2N5/c1-26(2,3)18-10-8-16(9-11-18)17-6-5-7-19(12-17)32(4)24-20-13-21(27)22(28)14-23(20)33(15-29)25(30)31-24/h5-15,29-30H,1-4H3/b29-15+,30-25+.

What are the key properties of N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?

N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 445.52 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 156557241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).