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

C14H14BrClFN3O — CID 167646646

IUPAC1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
SMILESC.Cc1cccc(NC(=O)Nc2ccnc(Cl)c2Br)c1F
InChIInChI=1S/C13H10BrClFN3O.CH4/c1-7-3-2-4-9(11(7)16)19-13(20)18-8-5-6-17-12(15)10(8)14;/h2-6H,1H3,(H2,17,18,19,20);1H4
InChIKeyPYVRBDXNOLGBLL-UHFFFAOYSA-N
MW374.64 g/mol
LogP5.23
Rot. Bonds2

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

1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane (PubChem CID 167646646) has the molecular formula C14H14BrClFN3O and a molecular weight of 374.64 g/mol. Its IUPAC name is 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane.

Molecular Properties

Compound Name1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
PubChem CID167646646
Molecular FormulaC14H14BrClFN3O
Molecular Weight374.64 g/mol
Exact Mass373.00
IUPAC Name1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
SMILESC.Cc1cccc(NC(=O)Nc2ccnc(Cl)c2Br)c1F
InChIInChI=1S/C13H10BrClFN3O.CH4/c1-7-3-2-4-9(11(7)16)19-13(20)18-8-5-6-17-12(15)10(8)14;/h2-6H,1H3,(H2,17,18,19,20);1H4
InChIKeyPYVRBDXNOLGBLL-UHFFFAOYSA-N
XLogP5.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.23
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-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
CID 167683559
N-(2-chloro-3-pyridinyl)-2-fluoro-3-methylbenzamide
CID 80718513
ethane;N-(2-fluoro-3-methylphenyl)acetamide
CID 145070564
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
2-bromo-N-(2-fluoro-3-methylphenyl)benzamide
CID 113351864
1-(2-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 114254796
N-(2-bromo-3-methylphenyl)-2-methylpyridine-4-carboxamide
CID 106753102
1-(3-chloro-2-fluorophenyl)-3-(3-chloro-4-methylphenyl)urea
CID 51046135
1-(2-methylphenyl)-3-pyrimidin-2-ylurea
CID 6477188
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
1-(3-chloro-2-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892437

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The IUPAC name of 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane (CID 167646646) is 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane.
What is the SMILES notation for 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The canonical SMILES for 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane is C.Cc1cccc(NC(=O)Nc2ccnc(Cl)c2Br)c1F.
What is the InChIKey of 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
The InChIKey is PYVRBDXNOLGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN3O.CH4/c1-7-3-2-4-9(11(7)16)19-13(20)18-8-5-6-17-12(15)10(8)14;/h2-6H,1H3,(H2,17,18,19,20);1H4.
What are the key properties of 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane?
1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane has a molecular weight of 374.64 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chloro-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane is sourced from PubChem (CID 167646646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).