2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide

C22H20BrFN4O — CID 44537357

IUPAC2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide
SMILESBr.Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(O)c2n1
InChIInChI=1S/C22H19FN4O.BrH/c1-14-13-15(23)11-12-18(14)24-22-25-20-17(9-6-10-19(20)28)21(26-22)27(2)16-7-4-3-5-8-16;/h3-13,28H,1-2H3,(H,24,25,26);1H
InChIKeyLFOYSHVHLVEPEB-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.87
Rot. Bonds4

About 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide

2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide (PubChem CID 44537357) has the molecular formula C22H20BrFN4O and a molecular weight of 455.33 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide
PubChem CID44537357
Molecular FormulaC22H20BrFN4O
Molecular Weight455.33 g/mol
Exact Mass454.08
IUPAC Name2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide
SMILESBr.Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(O)c2n1
InChIInChI=1S/C22H19FN4O.BrH/c1-14-13-15(23)11-12-18(14)24-22-25-20-17(9-6-10-19(20)28)21(26-22)27(2)16-7-4-3-5-8-16;/h3-13,28H,1-2H3,(H,24,25,26);1H
InChIKeyLFOYSHVHLVEPEB-UHFFFAOYSA-N
XLogP5.87
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide?
The IUPAC name of 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide (CID 44537357) is 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide.
What is the SMILES notation for 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide?
The canonical SMILES for 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide is Br.Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(O)c2n1.
What is the InChIKey of 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide?
The InChIKey is LFOYSHVHLVEPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O.BrH/c1-14-13-15(23)11-12-18(14)24-22-25-20-17(9-6-10-19(20)28)21(26-22)27(2)16-7-4-3-5-8-16;/h3-13,28H,1-2H3,(H,24,25,26);1H.
What are the key properties of 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide?
2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide has a molecular weight of 455.33 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylanilino)-4-(N-methylanilino)quinazolin-8-ol;hydrobromide is sourced from PubChem (CID 44537357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).