1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C22H24BrN5O — CID 44533486

IUPAC1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)ccc1Br
InChIInChI=1S/C22H24BrN5O/c1-15-13-16(3-5-19(15)23)25-22(29)26-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29)
InChIKeyGYWKQILBMIZDJU-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.70
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533486) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533486
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)ccc1Br
InChIInChI=1S/C22H24BrN5O/c1-15-13-16(3-5-19(15)23)25-22(29)26-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29)
InChIKeyGYWKQILBMIZDJU-UHFFFAOYSA-N
XLogP4.70
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea 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 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533486) is 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is Cc1cc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is GYWKQILBMIZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-15-13-16(3-5-19(15)23)25-22(29)26-17-4-6-20-18(14-17)21(7-8-24-20)28-11-9-27(2)10-12-28/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 454.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).