1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea

C17H19BrFN3O2 — CID 75398098

IUPAC1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)NC(C)(C)COc1ncccc1Br
InChIInChI=1S/C17H19BrFN3O2/c1-11-13(19)7-4-8-14(11)21-16(23)22-17(2,3)10-24-15-12(18)6-5-9-20-15/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyDPFPEXANTDGJED-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.27
Rot. Bonds5

About 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea

1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 75398098) has the molecular formula C17H19BrFN3O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea
PubChem CID75398098
Molecular FormulaC17H19BrFN3O2
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Name1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)NC(C)(C)COc1ncccc1Br
InChIInChI=1S/C17H19BrFN3O2/c1-11-13(19)7-4-8-14(11)21-16(23)22-17(2,3)10-24-15-12(18)6-5-9-20-15/h4-9H,10H2,1-3H3,(H2,21,22,23)
InChIKeyDPFPEXANTDGJED-UHFFFAOYSA-N
XLogP4.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea (CID 75398098) is 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)NC(C)(C)COc1ncccc1Br.
What is the InChIKey of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is DPFPEXANTDGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O2/c1-11-13(19)7-4-8-14(11)21-16(23)22-17(2,3)10-24-15-12(18)6-5-9-20-15/h4-9H,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea?
1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 396.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2-pyridinyl)oxy]-2-methylpropan-2-yl]-3-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 75398098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).