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

C24H22F3N3O3 — CID 16731159

IUPAC2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.C2HF3O2/c1-22(24-20-12-4-3-11-19(20)21(23)25-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)26-2;3-2(4,5)1(6)7/h3-14,24H,1-2H3,(H2,23,25);(H,6,7)
InChIKeyWAYHGSVZWAQZSE-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.00
Rot. Bonds3

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

2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16731159) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16731159
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O.C2HF3O2/c1-22(24-20-12-4-3-11-19(20)21(23)25-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)26-2;3-2(4,5)1(6)7/h3-14,24H,1-2H3,(H2,23,25);(H,6,7)
InChIKeyWAYHGSVZWAQZSE-UHFFFAOYSA-N
XLogP5.00
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 16731159) is 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WAYHGSVZWAQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O.C2HF3O2/c1-22(24-20-12-4-3-11-19(20)21(23)25-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)26-2;3-2(4,5)1(6)7/h3-14,24H,1-2H3,(H2,23,25);(H,6,7).
What are the key properties of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1H-quinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16731159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).