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

C27H28F3N3O3 — CID 16731167

IUPAC2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O.C2HF3O2/c1-25(27-24(26)22-12-4-5-13-23(22)28(25)2)15-14-18-8-6-9-19(16-18)20-10-7-11-21(17-20)29-3;3-2(4,5)1(6)7/h4-13,16-17H,14-15H2,1-3H3,(H2,26,27);(H,6,7)
InChIKeySORJLLJWDWPORX-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.50
Rot. Bonds5

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

2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16731167) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16731167
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O.C2HF3O2/c1-25(27-24(26)22-12-4-5-13-23(22)28(25)2)15-14-18-8-6-9-19(16-18)20-10-7-11-21(17-20)29-3;3-2(4,5)1(6)7/h4-13,16-17H,14-15H2,1-3H3,(H2,26,27);(H,6,7)
InChIKeySORJLLJWDWPORX-UHFFFAOYSA-N
XLogP5.50
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 16731167) is 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3C)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SORJLLJWDWPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O.C2HF3O2/c1-25(27-24(26)22-12-4-5-13-23(22)28(25)2)15-14-18-8-6-9-19(16-18)20-10-7-11-21(17-20)29-3;3-2(4,5)1(6)7/h4-13,16-17H,14-15H2,1-3H3,(H2,26,27);(H,6,7).
What are the key properties of 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-1,2-dimethylquinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16731167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).