2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

C15H11BrClFN4O — CID 90282675

IUPAC2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2nc(-c3ccc(Br)c(Cl)c3F)nc(N)c2cc1N
InChIInChI=1S/C15H11BrClFN4O/c1-23-11-5-10-7(4-9(11)19)14(20)22-15(21-10)6-2-3-8(16)12(17)13(6)18/h2-5H,19H2,1H3,(H2,20,21,22)
InChIKeyVZLJBVHXBFLEEK-UHFFFAOYSA-N
MW397.64 g/mol
LogP4.02
Rot. Bonds2

About 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine (PubChem CID 90282675) has the molecular formula C15H11BrClFN4O and a molecular weight of 397.64 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine
PubChem CID90282675
Molecular FormulaC15H11BrClFN4O
Molecular Weight397.64 g/mol
Exact Mass395.98
IUPAC Name2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2nc(-c3ccc(Br)c(Cl)c3F)nc(N)c2cc1N
InChIInChI=1S/C15H11BrClFN4O/c1-23-11-5-10-7(4-9(11)19)14(20)22-15(21-10)6-2-3-8(16)12(17)13(6)18/h2-5H,19H2,1H3,(H2,20,21,22)
InChIKeyVZLJBVHXBFLEEK-UHFFFAOYSA-N
XLogP4.02
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine?
The IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine (CID 90282675) is 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine is COc1cc2nc(-c3ccc(Br)c(Cl)c3F)nc(N)c2cc1N.
What is the InChIKey of 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine?
The InChIKey is VZLJBVHXBFLEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN4O/c1-23-11-5-10-7(4-9(11)19)14(20)22-15(21-10)6-2-3-8(16)12(17)13(6)18/h2-5H,19H2,1H3,(H2,20,21,22).
What are the key properties of 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine?
2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine has a molecular weight of 397.64 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 90282675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).