1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea

C16H16BrF2N3O2 — CID 22615117

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea
SMILESCCOc1ccc(F)c(F)c1CCNC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H16BrF2N3O2/c1-2-24-13-5-4-12(18)15(19)11(13)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyREEDYUSSVBLIRG-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.89
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea

1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea (PubChem CID 22615117) has the molecular formula C16H16BrF2N3O2 and a molecular weight of 400.22 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea
PubChem CID22615117
Molecular FormulaC16H16BrF2N3O2
Molecular Weight400.22 g/mol
Exact Mass399.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea
SMILESCCOc1ccc(F)c(F)c1CCNC(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C16H16BrF2N3O2/c1-2-24-13-5-4-12(18)15(19)11(13)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23)
InChIKeyREEDYUSSVBLIRG-UHFFFAOYSA-N
XLogP3.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea (CID 22615117) is 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea is CCOc1ccc(F)c(F)c1CCNC(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea?
The InChIKey is REEDYUSSVBLIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3O2/c1-2-24-13-5-4-12(18)15(19)11(13)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea?
1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea has a molecular weight of 400.22 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(6-ethoxy-2,3-difluorophenyl)ethyl]urea is sourced from PubChem (CID 22615117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).