1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea

C14H14BrN3O3 — CID 108871265

IUPAC1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cn1)Oc1ccc(O)cc1
InChIInChI=1S/C14H14BrN3O3/c1-9(21-12-5-3-11(19)4-6-12)17-14(20)18-13-7-2-10(15)8-16-13/h2-9,19H,1H3,(H2,16,17,18,20)
InChIKeyREFFTUFGVAEIKK-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.10
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea

1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea (PubChem CID 108871265) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
PubChem CID108871265
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cn1)Oc1ccc(O)cc1
InChIInChI=1S/C14H14BrN3O3/c1-9(21-12-5-3-11(19)4-6-12)17-14(20)18-13-7-2-10(15)8-16-13/h2-9,19H,1H3,(H2,16,17,18,20)
InChIKeyREFFTUFGVAEIKK-UHFFFAOYSA-N
XLogP3.10
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871145
1-[1-(4-hydroxyphenoxy)ethyl]-3-methylurea
CID 108871109
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
1-(2-chlorophenyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108870935
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
1-[1-(4-hydroxyphenoxy)ethyl]-3-(2-hydroxypropyl)urea
CID 108871066
2-(2-bromophenoxy)-N-(5-bromo-2-pyridinyl)propanamide
CID 45147944
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
2-bromo-N-(5-bromo-2-pyridinyl)-3-methylbutanamide
CID 43114357
4-[(5-bromo-2-pyridinyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498673
N-(5-bromo-2-pyridinyl)-2-ethoxyacetamide
CID 60655115
1-(5-bromo-2-pyridinyl)-3-ethenylurea
CID 108909365

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea (CID 108871265) is 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea is CC(NC(=O)Nc1ccc(Br)cn1)Oc1ccc(O)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea?
The InChIKey is REFFTUFGVAEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-9(21-12-5-3-11(19)4-6-12)17-14(20)18-13-7-2-10(15)8-16-13/h2-9,19H,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea?
1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea has a molecular weight of 352.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[1-(4-hydroxyphenoxy)ethyl]urea is sourced from PubChem (CID 108871265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).