1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane

C14H15BrFN3O — CID 167683559

IUPAC1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
SMILESC.Cc1cccc(NC(=O)Nc2ccnc(Br)c2)c1F
InChIInChI=1S/C13H11BrFN3O.CH4/c1-8-3-2-4-10(12(8)15)18-13(19)17-9-5-6-16-11(14)7-9;/h2-7H,1H3,(H2,16,17,18,19);1H4
InChIKeyVWSZAALWNRLFDJ-UHFFFAOYSA-N
MW340.20 g/mol
LogP4.57
Rot. Bonds2

About 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane

1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane (PubChem CID 167683559) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane.

Molecular Properties

Compound Name1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
PubChem CID167683559
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
SMILESC.Cc1cccc(NC(=O)Nc2ccnc(Br)c2)c1F
InChIInChI=1S/C13H11BrFN3O.CH4/c1-8-3-2-4-10(12(8)15)18-13(19)17-9-5-6-16-11(14)7-9;/h2-7H,1H3,(H2,16,17,18,19);1H4
InChIKeyVWSZAALWNRLFDJ-UHFFFAOYSA-N
XLogP4.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
CID 167646646
1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
CID 156854356
1-(2-bromo-4-pyridinyl)-3-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]urea
CID 155390784
1-(2-bromo-4-pyridinyl)-3-ethylurea
CID 130673791
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-methylphenyl)urea
CID 51046135
(2S)-2-amino-N-(2-bromo-4-pyridinyl)propanamide
CID 130857652
ethane;N-(2-fluoro-3-methylphenyl)acetamide
CID 145070564
N-(2-bromo-4-pyridinyl)-2-methoxypropanamide
CID 131128808
1-(2,3-dimethylphenyl)-3-(3,5-dimethylphenyl)urea
CID 17279836
1-(4-bromo-2-methylphenyl)-3-(3-fluorophenyl)urea
CID 54911411

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The IUPAC name of 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane (CID 167683559) is 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane.
What is the SMILES notation for 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The canonical SMILES for 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane is C.Cc1cccc(NC(=O)Nc2ccnc(Br)c2)c1F.
What is the InChIKey of 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The InChIKey is VWSZAALWNRLFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O.CH4/c1-8-3-2-4-10(12(8)15)18-13(19)17-9-5-6-16-11(14)7-9;/h2-7H,1H3,(H2,16,17,18,19);1H4.
What are the key properties of 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane has a molecular weight of 340.20 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane is sourced from PubChem (CID 167683559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).