2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid

C20H16BrF4N3O3 — CID 137369389

IUPAC2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(F)(F)F)c12
InChIInChI=1S/C20H16BrF4N3O3/c1-9-12(6-17(29)30)13(21)7-15-18(9)19(27-8-26-15)28-14-4-3-11(22)5-16(14)31-10(2)20(23,24)25/h3-5,7-8,10H,6H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyHHHBJTZIKQBDDB-UHFFFAOYSA-N
MW502.26 g/mol
LogP5.54
Rot. Bonds6

About 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid

2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid (PubChem CID 137369389) has the molecular formula C20H16BrF4N3O3 and a molecular weight of 502.26 g/mol. Its IUPAC name is 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
PubChem CID137369389
Molecular FormulaC20H16BrF4N3O3
Molecular Weight502.26 g/mol
Exact Mass501.03
IUPAC Name2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(F)(F)F)c12
InChIInChI=1S/C20H16BrF4N3O3/c1-9-12(6-17(29)30)13(21)7-15-18(9)19(27-8-26-15)28-14-4-3-11(22)5-16(14)31-10(2)20(23,24)25/h3-5,7-8,10H,6H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyHHHBJTZIKQBDDB-UHFFFAOYSA-N
XLogP5.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.26
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid?
The IUPAC name of 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid (CID 137369389) is 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid is Cc1c(CC(=O)O)c(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(F)(F)F)c12.
What is the InChIKey of 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid?
The InChIKey is HHHBJTZIKQBDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF4N3O3/c1-9-12(6-17(29)30)13(21)7-15-18(9)19(27-8-26-15)28-14-4-3-11(22)5-16(14)31-10(2)20(23,24)25/h3-5,7-8,10H,6H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid?
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid has a molecular weight of 502.26 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid is sourced from PubChem (CID 137369389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).