1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea

C13H13BrN4O2 — CID 144837936

IUPAC1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea
SMILESNNC(=O)Nc1cccc(Br)c1OCc1ccccn1
InChIInChI=1S/C13H13BrN4O2/c14-10-5-3-6-11(17-13(19)18-15)12(10)20-8-9-4-1-2-7-16-9/h1-7H,8,15H2,(H2,17,18,19)
InChIKeyKLQOLJNIBIEMEJ-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.42
Rot. Bonds4

About 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea

1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea (PubChem CID 144837936) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea
PubChem CID144837936
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea
SMILESNNC(=O)Nc1cccc(Br)c1OCc1ccccn1
InChIInChI=1S/C13H13BrN4O2/c14-10-5-3-6-11(17-13(19)18-15)12(10)20-8-9-4-1-2-7-16-9/h1-7H,8,15H2,(H2,17,18,19)
InChIKeyKLQOLJNIBIEMEJ-UHFFFAOYSA-N
XLogP2.42
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.42
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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Related Compounds

N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
2-[2-[(2,6-dibromophenoxy)methyl]phenyl]acetohydrazide
CID 115465209
6-[(2-bromo-6-methoxyphenoxy)methyl]pyridine-3-carbohydrazide
CID 83137072
N-naphthalen-1-yl-2-pyridin-2-ylacetamide
CID 110468215
[2-(pyridin-2-ylmethoxy)phenyl]thiourea
CID 169357255
2-[(2-bromobenzoyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 26549863
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
CID 91115950
6-[(2,6-dibromophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903241
2-(2-bromophenyl)-N-[6-(pyridin-2-ylmethylamino)pyridazin-3-yl]acetamide
CID 113042022
1-(2-pyridin-2-ylethyl)-3-quinolin-8-ylurea
CID 47032875
[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]methanol
CID 112613013
1-[5-bromo-3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 84600427

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea?
The IUPAC name of 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea (CID 144837936) is 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea is NNC(=O)Nc1cccc(Br)c1OCc1ccccn1.
What is the InChIKey of 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea?
The InChIKey is KLQOLJNIBIEMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-10-5-3-6-11(17-13(19)18-15)12(10)20-8-9-4-1-2-7-16-9/h1-7H,8,15H2,(H2,17,18,19).
What are the key properties of 1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea?
1-amino-3-[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]urea has a molecular weight of 337.18 g/mol, XLogP of 2.42, 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-(pyridin-2-ylmethoxy)phenyl]urea is sourced from PubChem (CID 144837936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).