1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea

C15H16BrN3O3 — CID 108877451

IUPAC1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccccc1OCNC(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C15H16BrN3O3/c1-2-21-12-5-3-4-6-13(12)22-10-18-15(20)19-14-9-11(16)7-8-17-14/h3-9H,2,10H2,1H3,(H2,17,18,19,20)
InChIKeyZLUUXZIIEACWCP-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.40
Rot. Bonds6

About 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea

1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea (PubChem CID 108877451) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea
PubChem CID108877451
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccccc1OCNC(=O)Nc1cc(Br)ccn1
InChIInChI=1S/C15H16BrN3O3/c1-2-21-12-5-3-4-6-13(12)22-10-18-15(20)19-14-9-11(16)7-8-17-14/h3-9H,2,10H2,1H3,(H2,17,18,19,20)
InChIKeyZLUUXZIIEACWCP-UHFFFAOYSA-N
XLogP3.40
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.40
H-Bond Donors ≤ 52
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-(4-bromo-2-pyridinyl)-3-propylurea
CID 102820656
1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-(4-bromo-2-pyridinyl)-3-(2,6-dimethoxyphenyl)urea
CID 108868113
tert-butyl N-[2-[(4-bromo-2-pyridinyl)carbamoylamino]ethyl]carbamate
CID 108864612
1-(4-bromo-2-pyridinyl)-3-(2-methoxyphenyl)urea
CID 108866585
ethyl N-(4-bromo-2-pyridinyl)carbamate
CID 102820649
1-(4-bromo-2-pyridinyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898437
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
N-[3-[(4-bromo-2-pyridinyl)carbamoylamino]phenyl]acetamide
CID 108884266
methyl 2-[(2-ethoxyphenoxy)methylcarbamoylamino]benzoate
CID 108877191
1-(4-bromo-2-methylphenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893462
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea (CID 108877451) is 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea is CCOc1ccccc1OCNC(=O)Nc1cc(Br)ccn1.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea?
The InChIKey is ZLUUXZIIEACWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-2-21-12-5-3-4-6-13(12)22-10-18-15(20)19-14-9-11(16)7-8-17-14/h3-9H,2,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea?
1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea has a molecular weight of 366.22 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-3-[(2-ethoxyphenoxy)methyl]urea is sourced from PubChem (CID 108877451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).