2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C22H13ClF6N4 — CID 22030020

IUPAC2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1c(F)cc(Nc2nc(CCl)nc3cc(-c4ncccc4C(F)(F)F)ccc23)c(F)c1F
InChIInChI=1S/C22H13ClF6N4/c1-10-14(24)8-16(19(26)18(10)25)32-21-12-5-4-11(7-15(12)31-17(9-23)33-21)20-13(22(27,28)29)3-2-6-30-20/h2-8H,9H2,1H3,(H,31,32,33)
InChIKeyAMYKLAQQWHFLBD-UHFFFAOYSA-N
MW482.82 g/mol
LogP6.92
Rot. Bonds4

About 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030020) has the molecular formula C22H13ClF6N4 and a molecular weight of 482.82 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030020
Molecular FormulaC22H13ClF6N4
Molecular Weight482.82 g/mol
Exact Mass482.07
IUPAC Name2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1c(F)cc(Nc2nc(CCl)nc3cc(-c4ncccc4C(F)(F)F)ccc23)c(F)c1F
InChIInChI=1S/C22H13ClF6N4/c1-10-14(24)8-16(19(26)18(10)25)32-21-12-5-4-11(7-15(12)31-17(9-23)33-21)20-13(22(27,28)29)3-2-6-30-20/h2-8H,9H2,1H3,(H,31,32,33)
InChIKeyAMYKLAQQWHFLBD-UHFFFAOYSA-N
XLogP6.92
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030020) is 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is Cc1c(F)cc(Nc2nc(CCl)nc3cc(-c4ncccc4C(F)(F)F)ccc23)c(F)c1F.
What is the InChIKey of 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is AMYKLAQQWHFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N4/c1-10-14(24)8-16(19(26)18(10)25)32-21-12-5-4-11(7-15(12)31-17(9-23)33-21)20-13(22(27,28)29)3-2-6-30-20/h2-8H,9H2,1H3,(H,31,32,33).
What are the key properties of 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 482.82 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2,3,5-trifluoro-4-methylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).