tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid

C16H18Cl2F3N3O4 — CID 170907148

IUPACtert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17Cl2N3O2.C2HF3O2/c1-14(2,3)21-11(20)7-19-6-8-10(18-13(19)17)5-4-9(15)12(8)16;3-2(4,5)1(6)7/h4-5H,6-7H2,1-3H3,(H2,17,18);(H,6,7)
InChIKeyVAYLSTCNJVQNHE-UHFFFAOYSA-N
MW444.24 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid

tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 170907148) has the molecular formula C16H18Cl2F3N3O4 and a molecular weight of 444.24 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID170907148
Molecular FormulaC16H18Cl2F3N3O4
Molecular Weight444.24 g/mol
Exact Mass443.06
IUPAC Nametert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17Cl2N3O2.C2HF3O2/c1-14(2,3)21-11(20)7-19-6-8-10(18-13(19)17)5-4-9(15)12(8)16;3-2(4,5)1(6)7/h4-5H,6-7H2,1-3H3,(H2,17,18);(H,6,7)
InChIKeyVAYLSTCNJVQNHE-UHFFFAOYSA-N
XLogP3.73
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid (CID 170907148) is tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is VAYLSTCNJVQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2.C2HF3O2/c1-14(2,3)21-11(20)7-19-6-8-10(18-13(19)17)5-4-9(15)12(8)16;3-2(4,5)1(6)7/h4-5H,6-7H2,1-3H3,(H2,17,18);(H,6,7).
What are the key properties of tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 444.24 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170907148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).