1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea

C13H11BrFN3O2 — CID 156854469

IUPAC1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C13H11BrFN3O2/c14-9-2-1-8(7-19)11(5-9)18-13(20)17-10-3-4-16-12(15)6-10/h1-6,19H,7H2,(H2,16,17,18,20)
InChIKeyWCBWIPIIZZIZBU-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.12
Rot. Bonds3

About 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea

1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea (PubChem CID 156854469) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea
PubChem CID156854469
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(F)c1)Nc1cc(Br)ccc1CO
InChIInChI=1S/C13H11BrFN3O2/c14-9-2-1-8(7-19)11(5-9)18-13(20)17-10-3-4-16-12(15)6-10/h1-6,19H,7H2,(H2,16,17,18,20)
InChIKeyWCBWIPIIZZIZBU-UHFFFAOYSA-N
XLogP3.12
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-5-(hydroxymethyl)-4-pyridinyl]urea
CID 155390784
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
[5-bromo-2-(hydroxymethyl)phenyl]carbamic acid
CID 146422384
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(2-hydroxyethylamino)-5-(trifluoromethoxy)phenyl]urea
CID 156854563
2-fluoro-N-[2-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 61294571
N-(3-cyclopentylcyclohexyl)-4-[[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]carbamoylamino]pyridine-2-carboxamide
CID 170006947
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-(3-bromophenyl)-3-[3-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854728
1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
CID 156854356
1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
1-(4-bromo-2-ethylphenyl)-3-(3-fluorophenyl)urea
CID 81290117
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea?
The IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea (CID 156854469) is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea.
What is the SMILES notation for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea?
The canonical SMILES for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea is O=C(Nc1ccnc(F)c1)Nc1cc(Br)ccc1CO.
What is the InChIKey of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea?
The InChIKey is WCBWIPIIZZIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c14-9-2-1-8(7-19)11(5-9)18-13(20)17-10-3-4-16-12(15)6-10/h1-6,19H,7H2,(H2,16,17,18,20).
What are the key properties of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea?
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea has a molecular weight of 340.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3-(2-fluoro-4-pyridinyl)urea is sourced from PubChem (CID 156854469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).