1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride

C21H23BrClN5O — CID 44533462

IUPAC1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccccc4Br)cc23)CC1.Cl
InChIInChI=1S/C21H22BrN5O.ClH/c1-26-10-12-27(13-11-26)20-8-9-23-18-7-6-15(14-16(18)20)24-21(28)25-19-5-3-2-4-17(19)22;/h2-9,14H,10-13H2,1H3,(H2,24,25,28);1H
InChIKeyZCSCKPIPJPHFFH-UHFFFAOYSA-N
MW476.81 g/mol
LogP4.81
Rot. Bonds3

About 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride

1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride (PubChem CID 44533462) has the molecular formula C21H23BrClN5O and a molecular weight of 476.81 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride
PubChem CID44533462
Molecular FormulaC21H23BrClN5O
Molecular Weight476.81 g/mol
Exact Mass475.08
IUPAC Name1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccccc4Br)cc23)CC1.Cl
InChIInChI=1S/C21H22BrN5O.ClH/c1-26-10-12-27(13-11-26)20-8-9-23-18-7-6-15(14-16(18)20)24-21(28)25-19-5-3-2-4-17(19)22;/h2-9,14H,10-13H2,1H3,(H2,24,25,28);1H
InChIKeyZCSCKPIPJPHFFH-UHFFFAOYSA-N
XLogP4.81
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Di-6-quinolylurea
CID 68281
[4-(4-Methylpiperazinyl)phenyl]-4-quinolylamine
CID 4567175
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(4-ethylpiperazin-1-yl)but-2-ynamide
CID 5328964
SB-410220
CID 10065953
3-[1-(4-Bromophenyl)ethyl]-1-isoquinolin-5-ylurea
CID 10384501
1-[3-[2-[4-(2-Methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea
CID 11397149
1-Ethyl-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea
CID 49850570
1-[3-[2-[4-(2-Methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-propylurea
CID 49850571
1-Tert-butyl-3-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea
CID 49850668
Quinolinium, 4-(p-((p-acetylphenyl)ureylene)anilino)-6-amino-1-methyl-, p-amidinohydrazone, bromide, hydrobromide
CID 9578448
3-Phenyl-1-(quinolin-6-yl)urea
CID 2823321
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(piperidin-1-yl)but-2-ynamide
CID 5328960

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride?
The IUPAC name of 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride (CID 44533462) is 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccccc4Br)cc23)CC1.Cl.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride?
The InChIKey is ZCSCKPIPJPHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O.ClH/c1-26-10-12-27(13-11-26)20-8-9-23-18-7-6-15(14-16(18)20)24-21(28)25-19-5-3-2-4-17(19)22;/h2-9,14H,10-13H2,1H3,(H2,24,25,28);1H.
What are the key properties of 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride?
1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride has a molecular weight of 476.81 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea;hydrochloride is sourced from PubChem (CID 44533462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).