1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

C22H21BrFN3O2 — CID 68533805

IUPAC1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFN3O2/c1-22(2,3)15-7-4-5-9-19(15)29-20-18(8-6-12-25-20)27-21(28)26-17-11-10-14(23)13-16(17)24/h4-13H,1-3H3,(H2,26,27,28)
InChIKeyRICAUZKZDGNVIN-UHFFFAOYSA-N
MW458.33 g/mol
LogP6.72
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea

1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (PubChem CID 68533805) has the molecular formula C22H21BrFN3O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
PubChem CID68533805
Molecular FormulaC22H21BrFN3O2
Molecular Weight458.33 g/mol
Exact Mass457.08
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H21BrFN3O2/c1-22(2,3)15-7-4-5-9-19(15)29-20-18(8-6-12-25-20)27-21(28)26-17-11-10-14(23)13-16(17)24/h4-13H,1-3H3,(H2,26,27,28)
InChIKeyRICAUZKZDGNVIN-UHFFFAOYSA-N
XLogP6.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 68531968
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
CID 68528415
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
CID 68533107
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
(E)-3-(3-bromophenyl)-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]prop-2-enamide
CID 68645348
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea (CID 68533805) is 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
The InChIKey is RICAUZKZDGNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O2/c1-22(2,3)15-7-4-5-9-19(15)29-20-18(8-6-12-25-20)27-21(28)26-17-11-10-14(23)13-16(17)24/h4-13H,1-3H3,(H2,26,27,28).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea has a molecular weight of 458.33 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).