4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine

C23H19F3N6 — CID 58877264

IUPAC4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine
SMILESCc1ccc2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)nc(C)c2c1
InChIInChI=1S/C23H19F3N6/c1-14-6-9-21-20(10-14)15(2)29-22(31-21)32-28-13-18-7-8-19(12-27-18)30-17-5-3-4-16(11-17)23(24,25)26/h3-13,30H,1-2H3,(H,29,31,32)/b28-13+
InChIKeyOUPCNSQEJVPAQQ-XODNFHPESA-N
MW436.44 g/mol
LogP5.85
Rot. Bonds5

About 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine

4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine (PubChem CID 58877264) has the molecular formula C23H19F3N6 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine
PubChem CID58877264
Molecular FormulaC23H19F3N6
Molecular Weight436.44 g/mol
Exact Mass436.16
IUPAC Name4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine
SMILESCc1ccc2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)nc(C)c2c1
InChIInChI=1S/C23H19F3N6/c1-14-6-9-21-20(10-14)15(2)29-22(31-21)32-28-13-18-7-8-19(12-27-18)30-17-5-3-4-16(11-17)23(24,25)26/h3-13,30H,1-2H3,(H,29,31,32)/b28-13+
InChIKeyOUPCNSQEJVPAQQ-XODNFHPESA-N
XLogP5.85
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine (CID 58877264) is 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine is Cc1ccc2nc(N/N=C/c3ccc(Nc4cccc(C(F)(F)F)c4)cn3)nc(C)c2c1.
What is the InChIKey of 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?
The InChIKey is OUPCNSQEJVPAQQ-XODNFHPESA-N. The full InChI is InChI=1S/C23H19F3N6/c1-14-6-9-21-20(10-14)15(2)29-22(31-21)32-28-13-18-7-8-19(12-27-18)30-17-5-3-4-16(11-17)23(24,25)26/h3-13,30H,1-2H3,(H,29,31,32)/b28-13+.
What are the key properties of 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine?
4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine has a molecular weight of 436.44 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazolin-2-amine is sourced from PubChem (CID 58877264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).