(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate

C27H24F3N3O4 — CID 87761896

IUPAC(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4N3)c2)c1
InChIInChI=1S/C27H24F3N3O4/c1-26(12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)36-2)32-22-15-19(9-10-21(22)23(31)33-26)24(34)37-25(35)27(28,29)30/h3-10,13-15,32H,11-12H2,1-2H3,(H2,31,33)
InChIKeyPYJFBWXYVUDYER-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.09
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate

(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate (PubChem CID 87761896) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate
PubChem CID87761896
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate
SMILESCOc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4N3)c2)c1
InChIInChI=1S/C27H24F3N3O4/c1-26(12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)36-2)32-22-15-19(9-10-21(22)23(31)33-26)24(34)37-25(35)27(28,29)30/h3-10,13-15,32H,11-12H2,1-2H3,(H2,31,33)
InChIKeyPYJFBWXYVUDYER-UHFFFAOYSA-N
XLogP5.09
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate (CID 87761896) is (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate is COc1cccc(-c2cccc(CCC3(C)N=C(N)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4N3)c2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate?
The InChIKey is PYJFBWXYVUDYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-26(12-11-16-5-3-6-17(13-16)18-7-4-8-20(14-18)36-2)32-22-15-19(9-10-21(22)23(31)33-26)24(34)37-25(35)27(28,29)30/h3-10,13-15,32H,11-12H2,1-2H3,(H2,31,33).
What are the key properties of (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate?
(2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-amino-2-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-2-methyl-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 87761896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).