4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine

C22H18F3N7 — CID 143430854

About 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine

4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine (PubChem CID 143430854) has the molecular formula C22H18F3N7 and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine.

Molecular Properties

• Compound Name: 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine
• PubChem CID: 143430854
• Molecular Formula: C22H18F3N7
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.16
• IUPAC Name: 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine
• SMILES: Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(N)ccc12
• InChI: InChI=1S/C22H18F3N7/c1-13-19-8-5-15(26)10-20(19)31-21(29-13)32-28-12-17-6-7-18(11-27-17)30-16-4-2-3-14(9-16)22(23,24)25/h2-12,30H,26H2,1H3,(H,29,31,32)/b28-12+
• InChIKey: ZTIOGXRMUZYDEC-KVSWJAHQSA-N
• XLogP: 5.12
• TPSA: 101.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine?

The IUPAC name of 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine (CID 143430854) is 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine.

What is the SMILES notation for 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine?

The canonical SMILES for 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine is Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2cc(N)ccc12.

What is the InChIKey of 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine?

The InChIKey is ZTIOGXRMUZYDEC-KVSWJAHQSA-N. The full InChI is InChI=1S/C22H18F3N7/c1-13-19-8-5-15(26)10-20(19)31-21(29-13)32-28-12-17-6-7-18(11-27-17)30-16-4-2-3-14(9-16)22(23,24)25/h2-12,30H,26H2,1H3,(H,29,31,32)/b28-12+.

What are the key properties of 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine?

4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine has a molecular weight of 437.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,7-diamine is sourced from PubChem (CID 143430854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).