4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid

C27H26F3N3O5 — CID 16731163

IUPAC4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)O)cc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3.C2HF3O2/c1-25(27-22-15-19(24(29)30)9-10-21(22)23(26)28-25)12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)31-2;3-2(4,5)1(6)7/h3-10,13-15,27H,11-12H2,1-2H3,(H2,26,28)(H,29,30);(H,6,7)
InChIKeyYYZVPIDGLYBUAJ-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.17
Rot. Bonds6

About 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid

4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 16731163) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID16731163
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)O)cc4N3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3.C2HF3O2/c1-25(27-22-15-19(24(29)30)9-10-21(22)23(26)28-25)12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)31-2;3-2(4,5)1(6)7/h3-10,13-15,27H,11-12H2,1-2H3,(H2,26,28)(H,29,30);(H,6,7)
InChIKeyYYZVPIDGLYBUAJ-UHFFFAOYSA-N
XLogP5.17
TPSA134.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.17
H-Bond Donors ≤ 54
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-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 16731163) is 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)O)cc4N3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YYZVPIDGLYBUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C2HF3O2/c1-25(27-22-15-19(24(29)30)9-10-21(22)23(26)28-25)12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)31-2;3-2(4,5)1(6)7/h3-10,13-15,27H,11-12H2,1-2H3,(H2,26,28)(H,29,30);(H,6,7).
What are the key properties of 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid?
4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 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-methyl-1H-quinazoline-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16731163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).