6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde

C28H22F3N3O2 — CID 158638214

IUPAC6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cc2ncnc(Nc3cccc(Oc4cccc5ccccc45)c3)c2cc1C.O=CC(F)(F)F
InChIInChI=1S/C26H21N3O.C2HF3O/c1-17-13-23-24(14-18(17)2)27-16-28-26(23)29-20-9-6-10-21(15-20)30-25-12-5-8-19-7-3-4-11-22(19)25;3-2(4,5)1-6/h3-16H,1-2H3,(H,27,28,29);1H
InChIKeyIAAQEGRWHQPWGD-UHFFFAOYSA-N
MW489.50 g/mol
LogP7.68
Rot. Bonds4

About 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde

6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 158638214) has the molecular formula C28H22F3N3O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde
PubChem CID158638214
Molecular FormulaC28H22F3N3O2
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCc1cc2ncnc(Nc3cccc(Oc4cccc5ccccc45)c3)c2cc1C.O=CC(F)(F)F
InChIInChI=1S/C26H21N3O.C2HF3O/c1-17-13-23-24(14-18(17)2)27-16-28-26(23)29-20-9-6-10-21(15-20)30-25-12-5-8-19-7-3-4-11-22(19)25;3-2(4,5)1-6/h3-16H,1-2H3,(H,27,28,29);1H
InChIKeyIAAQEGRWHQPWGD-UHFFFAOYSA-N
XLogP7.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-fluorophenoxy)phenyl]-6,7-dimethylquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159044893
6,7-dimethyl-N-phenylquinazolin-4-amine;ethane;methane
CID 169425535
6,7-diethoxy-N-(3-phenoxyphenyl)quinazolin-4-amine
CID 56984561
6-butoxy-N-(3-methoxyphenyl)-7-methylquinazolin-4-amine
CID 142857826
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510
but-1-ene;3-N-(6,7-dimethylquinazolin-4-yl)benzene-1,3-diamine;ethane
CID 142974670
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
6,7-dimethyl-N-(4-phenoxy-1H-indol-7-yl)quinazolin-4-amine
CID 159040871
1-[(6,7-dimethylquinazolin-4-yl)amino]naphthalen-2-ol;dihydrate
CID 159185240
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 158638214) is 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde is Cc1cc2ncnc(Nc3cccc(Oc4cccc5ccccc45)c3)c2cc1C.O=CC(F)(F)F.
What is the InChIKey of 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is IAAQEGRWHQPWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O.C2HF3O/c1-17-13-23-24(14-18(17)2)27-16-28-26(23)29-20-9-6-10-21(15-20)30-25-12-5-8-19-7-3-4-11-22(19)25;3-2(4,5)1-6/h3-16H,1-2H3,(H,27,28,29);1H.
What are the key properties of 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 489.50 g/mol, XLogP of 7.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-N-(3-naphthalen-1-yloxyphenyl)quinazolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158638214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).