1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea

C13H10BrF2N3O2 — CID 155511256

IUPAC1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2c(F)cccc2F)c(Br)cn1
InChIInChI=1S/C13H10BrF2N3O2/c1-17-13(20)19-11-5-10(7(14)6-18-11)21-12-8(15)3-2-4-9(12)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyZYQONBSSQQQJCH-UHFFFAOYSA-N
MW358.14 g/mol
LogP3.67
Rot. Bonds3

About 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea

1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea (PubChem CID 155511256) has the molecular formula C13H10BrF2N3O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea
PubChem CID155511256
Molecular FormulaC13H10BrF2N3O2
Molecular Weight358.14 g/mol
Exact Mass356.99
IUPAC Name1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(Oc2c(F)cccc2F)c(Br)cn1
InChIInChI=1S/C13H10BrF2N3O2/c1-17-13(20)19-11-5-10(7(14)6-18-11)21-12-8(15)3-2-4-9(12)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyZYQONBSSQQQJCH-UHFFFAOYSA-N
XLogP3.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea (CID 155511256) is 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(Br)cn1.
What is the InChIKey of 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea?
The InChIKey is ZYQONBSSQQQJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2N3O2/c1-17-13(20)19-11-5-10(7(14)6-18-11)21-12-8(15)3-2-4-9(12)16/h2-6H,1H3,(H2,17,18,19,20).
What are the key properties of 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea?
1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea has a molecular weight of 358.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(2,6-difluorophenoxy)-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 155511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).