3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one

C22H17BrFN3O2 — CID 24988336

IUPAC3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccccc3F)n(NCc3ccc(Br)cc3)c(=O)c2c1
InChIInChI=1S/C22H17BrFN3O2/c1-29-16-10-11-20-18(12-16)22(28)27(25-13-14-6-8-15(23)9-7-14)21(26-20)17-4-2-3-5-19(17)24/h2-12,25H,13H2,1H3
InChIKeyFIQRCFPIMUCVMR-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.72
Rot. Bonds5

About 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one

3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one (PubChem CID 24988336) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one
PubChem CID24988336
Molecular FormulaC22H17BrFN3O2
Molecular Weight454.30 g/mol
Exact Mass453.05
IUPAC Name3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one
SMILESCOc1ccc2nc(-c3ccccc3F)n(NCc3ccc(Br)cc3)c(=O)c2c1
InChIInChI=1S/C22H17BrFN3O2/c1-29-16-10-11-20-18(12-16)22(28)27(25-13-14-6-8-15(23)9-7-14)21(26-20)17-4-2-3-5-19(17)24/h2-12,25H,13H2,1H3
InChIKeyFIQRCFPIMUCVMR-UHFFFAOYSA-N
XLogP4.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one (CID 24988336) is 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one is COc1ccc2nc(-c3ccccc3F)n(NCc3ccc(Br)cc3)c(=O)c2c1.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one?
The InChIKey is FIQRCFPIMUCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c1-29-16-10-11-20-18(12-16)22(28)27(25-13-14-6-8-15(23)9-7-14)21(26-20)17-4-2-3-5-19(17)24/h2-12,25H,13H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one?
3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one has a molecular weight of 454.30 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-2-(2-fluorophenyl)-6-methoxyquinazolin-4-one is sourced from PubChem (CID 24988336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).