[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate

C26H24F3N3O3 — CID 69272684

IUPAC[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N3O3/c1-25(14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)34-2)31-23(30)21-11-3-4-12-22(21)32(25)35-24(33)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H2,30,31)
InChIKeyBFVGPFWWRCSHAK-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.26
Rot. Bonds6

About [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate

[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69272684) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69272684
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F3N3O3/c1-25(14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)34-2)31-23(30)21-11-3-4-12-22(21)32(25)35-24(33)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H2,30,31)
InChIKeyBFVGPFWWRCSHAK-UHFFFAOYSA-N
XLogP5.26
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69272684) is [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate is COc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1.
What is the InChIKey of [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is BFVGPFWWRCSHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-25(14-13-17-7-5-8-18(15-17)19-9-6-10-20(16-19)34-2)31-23(30)21-11-3-4-12-22(21)32(25)35-24(33)26(27,28)29/h3-12,15-16H,13-14H2,1-2H3,(H2,30,31).
What are the key properties of [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
[4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 483.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69272684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).