1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea

C13H12BrClN4O2 — CID 144783742

IUPAC1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea
SMILESNNC(=O)Nc1cccc(Br)c1COc1ncccc1Cl
InChIInChI=1S/C13H12BrClN4O2/c14-9-3-1-5-11(18-13(20)19-16)8(9)7-21-12-10(15)4-2-6-17-12/h1-6H,7,16H2,(H2,18,19,20)
InChIKeyQOJGQMUXFYOYLX-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.07
Rot. Bonds4

About 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea

1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea (PubChem CID 144783742) has the molecular formula C13H12BrClN4O2 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea
PubChem CID144783742
Molecular FormulaC13H12BrClN4O2
Molecular Weight371.62 g/mol
Exact Mass369.98
IUPAC Name1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea
SMILESNNC(=O)Nc1cccc(Br)c1COc1ncccc1Cl
InChIInChI=1S/C13H12BrClN4O2/c14-9-3-1-5-11(18-13(20)19-16)8(9)7-21-12-10(15)4-2-6-17-12/h1-6H,7,16H2,(H2,18,19,20)
InChIKeyQOJGQMUXFYOYLX-UHFFFAOYSA-N
XLogP3.07
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea (CID 144783742) is 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea is NNC(=O)Nc1cccc(Br)c1COc1ncccc1Cl.
What is the InChIKey of 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
The InChIKey is QOJGQMUXFYOYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O2/c14-9-3-1-5-11(18-13(20)19-16)8(9)7-21-12-10(15)4-2-6-17-12/h1-6H,7,16H2,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea?
1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea has a molecular weight of 371.62 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-bromo-2-[(3-chloro-2-pyridinyl)oxymethyl]phenyl]urea is sourced from PubChem (CID 144783742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).