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

C13H11BrClN3O2 — CID 156854356

IUPAC1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1ccnc(Br)c1)Nc1cccc(Cl)c1CO
InChIInChI=1S/C13H11BrClN3O2/c14-12-6-8(4-5-16-12)17-13(20)18-11-3-1-2-10(15)9(11)7-19/h1-6,19H,7H2,(H2,16,17,18,20)
InChIKeyQLZRFGXYCNTMES-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.63
Rot. Bonds3

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

1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea (PubChem CID 156854356) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
PubChem CID156854356
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1ccnc(Br)c1)Nc1cccc(Cl)c1CO
InChIInChI=1S/C13H11BrClN3O2/c14-12-6-8(4-5-16-12)17-13(20)18-11-3-1-2-10(15)9(11)7-19/h1-6,19H,7H2,(H2,16,17,18,20)
InChIKeyQLZRFGXYCNTMES-UHFFFAOYSA-N
XLogP3.63
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.63
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-[3-chloro-2-(hydroxymethyl)phenyl]-3-(3,5-dibromophenyl)urea
CID 156854573
1-(3-bromo-5-fluorophenyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
CID 156854541
1-(2-bromo-4-pyridinyl)-3-(2-fluoro-3-methylphenyl)urea;methane
CID 167683559
1-(2-bromo-4-pyridinyl)-3-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]urea
CID 155390784
1-[3-bromo-2-(hydroxymethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 156854434
1-(2-bromo-4-pyridinyl)-3-ethylurea
CID 130673791
1-(3-bromophenyl)-3-[3-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854728
1-(2-chloro-4-pyridinyl)-3-naphthalen-1-ylurea
CID 27190760
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005
1-[3-chloro-2-(2-hydroxyethyl)phenyl]-3-(3,5-difluorophenyl)urea
CID 156854357
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
N-(2-bromo-4-pyridinyl)-3,3,3-trifluoropropanamide
CID 130752361

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea (CID 156854356) is 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea is O=C(Nc1ccnc(Br)c1)Nc1cccc(Cl)c1CO.
What is the InChIKey of 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea?
The InChIKey is QLZRFGXYCNTMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c14-12-6-8(4-5-16-12)17-13(20)18-11-3-1-2-10(15)9(11)7-19/h1-6,19H,7H2,(H2,16,17,18,20).
What are the key properties of 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea?
1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea has a molecular weight of 356.61 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyridinyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 156854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).