N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

C24H19F4N3O2 — CID 159044893

IUPACN-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cc2ncnc(Nc3cccc(Oc4cccc(F)c4)c3)c2cc1C.O=CC(F)(F)F
InChIInChI=1S/C22H18FN3O.C2HF3O/c1-14-9-20-21(10-15(14)2)24-13-25-22(20)26-17-6-4-8-19(12-17)27-18-7-3-5-16(23)11-18;3-2(4,5)1-6/h3-13H,1-2H3,(H,24,25,26);1H
InChIKeyJWNIVIBWLZWJLR-UHFFFAOYSA-N
MW457.43 g/mol
LogP6.67
Rot. Bonds4

About N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159044893) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
PubChem CID159044893
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC NameN-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cc2ncnc(Nc3cccc(Oc4cccc(F)c4)c3)c2cc1C.O=CC(F)(F)F
InChIInChI=1S/C22H18FN3O.C2HF3O/c1-14-9-20-21(10-15(14)2)24-13-25-22(20)26-17-6-4-8-19(12-17)27-18-7-3-5-16(23)11-18;3-2(4,5)1-6/h3-13H,1-2H3,(H,24,25,26);1H
InChIKeyJWNIVIBWLZWJLR-UHFFFAOYSA-N
XLogP6.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158638214
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
6,7-diethoxy-N-(3-phenoxyphenyl)quinazolin-4-amine
CID 56984561
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
N-[4-[4-(3-fluorophenoxy)-3-methoxyanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
CID 69053025
but-1-ene;3-N-(6,7-dimethylquinazolin-4-yl)benzene-1,3-diamine;ethane
CID 142974670
6-butoxy-N-(3-methoxyphenyl)-7-methylquinazolin-4-amine
CID 142857826
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
CID 159537873
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
2-[2-[(6-amino-7-methoxyquinazolin-4-yl)amino]-5-(3-fluorophenoxy)phenyl]propan-2-ol
CID 168968495

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 159044893) is N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is Cc1cc2ncnc(Nc3cccc(Oc4cccc(F)c4)c3)c2cc1C.O=CC(F)(F)F.
What is the InChIKey of N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is JWNIVIBWLZWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O.C2HF3O/c1-14-9-20-21(10-15(14)2)24-13-25-22(20)26-17-6-4-8-19(12-17)27-18-7-3-5-16(23)11-18;3-2(4,5)1-6/h3-13H,1-2H3,(H,24,25,26);1H.
What are the key properties of N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 457.43 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159044893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).