1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea

C21H22FN3O — CID 155589229

IUPAC1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea
SMILESCCCCNC(=O)Nc1ccc2nc(C)c(-c3ccccc3F)cc2c1
InChIInChI=1S/C21H22FN3O/c1-3-4-11-23-21(26)25-16-9-10-20-15(12-16)13-18(14(2)24-20)17-7-5-6-8-19(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26)
InChIKeyHOJBLEQCZDYVCH-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.27
Rot. Bonds5

About 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea

1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea (PubChem CID 155589229) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea
PubChem CID155589229
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea
SMILESCCCCNC(=O)Nc1ccc2nc(C)c(-c3ccccc3F)cc2c1
InChIInChI=1S/C21H22FN3O/c1-3-4-11-23-21(26)25-16-9-10-20-15(12-16)13-18(14(2)24-20)17-7-5-6-8-19(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26)
InChIKeyHOJBLEQCZDYVCH-UHFFFAOYSA-N
XLogP5.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Gsk163090
CID 11292933
Aminoquinuride
CID 71166
PF-750
CID 25154868
1,3-Di-6-quinolylurea
CID 68281
A-425619
CID 8068410
SB-408124
CID 4331799
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea?
The IUPAC name of 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea (CID 155589229) is 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea.
What is the SMILES notation for 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea?
The canonical SMILES for 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea is CCCCNC(=O)Nc1ccc2nc(C)c(-c3ccccc3F)cc2c1.
What is the InChIKey of 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea?
The InChIKey is HOJBLEQCZDYVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-3-4-11-23-21(26)25-16-9-10-20-15(12-16)13-18(14(2)24-20)17-7-5-6-8-19(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea?
1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea has a molecular weight of 351.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(2-fluorophenyl)-2-methylquinolin-6-yl]urea is sourced from PubChem (CID 155589229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).