2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid

C26H26F3N3O3 — CID 16731088

IUPAC2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O.C2HF3O2/c1-24(26-22-12-4-3-11-21(22)23(25)27-24)14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)28-2;3-2(4,5)1(6)7/h3-12,15-16,26H,13-14H2,1-2H3,(H2,25,27);(H,6,7)
InChIKeyNCSVTMDNYOUHMB-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.48
Rot. Bonds5

About 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid

2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16731088) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16731088
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O.C2HF3O2/c1-24(26-22-12-4-3-11-21(22)23(25)27-24)14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)28-2;3-2(4,5)1(6)7/h3-12,15-16,26H,13-14H2,1-2H3,(H2,25,27);(H,6,7)
InChIKeyNCSVTMDNYOUHMB-UHFFFAOYSA-N
XLogP5.48
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 16731088) is 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NCSVTMDNYOUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.C2HF3O2/c1-24(26-22-12-4-3-11-21(22)23(25)27-24)14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)28-2;3-2(4,5)1(6)7/h3-12,15-16,26H,13-14H2,1-2H3,(H2,25,27);(H,6,7).
What are the key properties of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16731088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).