1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride

C18H18BrClN4O — CID 44533448

IUPAC1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3ccc(Br)cc23)cc1.Cl
InChIInChI=1S/C18H17BrN4O.ClH/c1-23(2)14-6-4-13(5-7-14)21-18(24)22-17-9-10-20-16-8-3-12(19)11-15(16)17;/h3-11H,1-2H3,(H2,20,21,22,24);1H
InChIKeyYXCOIJXYHVMSPL-UHFFFAOYSA-N
MW421.73 g/mol
LogP5.13
Rot. Bonds3

About 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride

1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride (PubChem CID 44533448) has the molecular formula C18H18BrClN4O and a molecular weight of 421.73 g/mol. Its IUPAC name is 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride
PubChem CID44533448
Molecular FormulaC18H18BrClN4O
Molecular Weight421.73 g/mol
Exact Mass420.04
IUPAC Name1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride
SMILESCN(C)c1ccc(NC(=O)Nc2ccnc3ccc(Br)cc23)cc1.Cl
InChIInChI=1S/C18H17BrN4O.ClH/c1-23(2)14-6-4-13(5-7-14)21-18(24)22-17-9-10-20-16-8-3-12(19)11-15(16)17;/h3-11H,1-2H3,(H2,20,21,22,24);1H
InChIKeyYXCOIJXYHVMSPL-UHFFFAOYSA-N
XLogP5.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.73
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

SB-410220
CID 10065953
3-[1-(4-Bromophenyl)ethyl]-1-isoquinolin-5-ylurea
CID 10384501
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-(3-bromophenyl)quinolin-4-amine
CID 5328019
N-[4-(3-bromoanilino)quinolin-6-yl]prop-2-enamide
CID 46197015
N-(4-(3-Bromophenylamino)quinolin-6-yl)-4-(dimethylamino)-butanamide
CID 46197128
[4-(4-Bromoanilino)quinazolin-6-yl]urea
CID 127049689
1-(1-Methylindol-5-yl)-3-quinolin-4-ylurea
CID 9839920
1-[4-(Dimethylamino)phenyl]-3-(2-methylquinolin-4-yl)urea
CID 9948984
(E)-4-Dimethylamino-but-2-enoic acid [4-(3-bromo-phenylamino)-3-cyano-quinolin-6-yl]-amide
CID 10253204
4-Diisopropylamino-but-2-ynoic acid [4-(3-bromo-phenylamino)-3-cyano-quinolin-6-yl]-amide
CID 10973186

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride?
The IUPAC name of 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride (CID 44533448) is 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride?
The canonical SMILES for 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride is CN(C)c1ccc(NC(=O)Nc2ccnc3ccc(Br)cc23)cc1.Cl.
What is the InChIKey of 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride?
The InChIKey is YXCOIJXYHVMSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O.ClH/c1-23(2)14-6-4-13(5-7-14)21-18(24)22-17-9-10-20-16-8-3-12(19)11-15(16)17;/h3-11H,1-2H3,(H2,20,21,22,24);1H.
What are the key properties of 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride?
1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride has a molecular weight of 421.73 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoquinolin-4-yl)-3-[4-(dimethylamino)phenyl]urea;hydrochloride is sourced from PubChem (CID 44533448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).