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

C24H20F3N3O3 — CID 69276541

IUPAC[4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C24H20F3N3O3/c1-23(17-9-5-7-15(13-17)16-8-6-10-18(14-16)32-2)29-21(28)19-11-3-4-12-20(19)30(23)33-22(31)24(25,26)27/h3-14H,1-2H3,(H2,28,29)
InChIKeyVLRUFANFLMYSHP-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.78
Rot. Bonds4

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

[4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69276541) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69276541
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name[4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1
InChIInChI=1S/C24H20F3N3O3/c1-23(17-9-5-7-15(13-17)16-8-6-10-18(14-16)32-2)29-21(28)19-11-3-4-12-20(19)30(23)33-22(31)24(25,26)27/h3-14H,1-2H3,(H2,28,29)
InChIKeyVLRUFANFLMYSHP-UHFFFAOYSA-N
XLogP4.78
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate (CID 69276541) is [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate is COc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4N3OC(=O)C(F)(F)F)c2)c1.
What is the InChIKey of [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VLRUFANFLMYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-23(17-9-5-7-15(13-17)16-8-6-10-18(14-16)32-2)29-21(28)19-11-3-4-12-20(19)30(23)33-22(31)24(25,26)27/h3-14H,1-2H3,(H2,28,29).
What are the key properties of [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate?
[4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 455.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[3-(3-methoxyphenyl)phenyl]-2-methylquinazolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69276541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).