methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate

C16H11BrF2N4O2 — CID 68637516

IUPACmethyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate
SMILESCOC(=O)c1cc2c(N)ncnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrF2N4O2/c1-25-16(24)9-5-8-13(21-6-22-15(8)20)12(19)14(9)23-11-3-2-7(17)4-10(11)18/h2-6,23H,1H3,(H2,20,21,22)
InChIKeyYWHRIYAOAZRXFH-UHFFFAOYSA-N
MW409.19 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate

methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate (PubChem CID 68637516) has the molecular formula C16H11BrF2N4O2 and a molecular weight of 409.19 g/mol. Its IUPAC name is methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate
PubChem CID68637516
Molecular FormulaC16H11BrF2N4O2
Molecular Weight409.19 g/mol
Exact Mass408.00
IUPAC Namemethyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate
SMILESCOC(=O)c1cc2c(N)ncnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H11BrF2N4O2/c1-25-16(24)9-5-8-13(21-6-22-15(8)20)12(19)14(9)23-11-3-2-7(17)4-10(11)18/h2-6,23H,1H3,(H2,20,21,22)
InChIKeyYWHRIYAOAZRXFH-UHFFFAOYSA-N
XLogP3.78
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate?
The IUPAC name of methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate (CID 68637516) is methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate?
The canonical SMILES for methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate is COC(=O)c1cc2c(N)ncnc2c(F)c1Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate?
The InChIKey is YWHRIYAOAZRXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N4O2/c1-25-16(24)9-5-8-13(21-6-22-15(8)20)12(19)14(9)23-11-3-2-7(17)4-10(11)18/h2-6,23H,1H3,(H2,20,21,22).
What are the key properties of methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate?
methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate has a molecular weight of 409.19 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate is sourced from PubChem (CID 68637516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).