3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

C20H22BrF2N5O2 — CID 168958202

About 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (PubChem CID 168958202) has the molecular formula C20H22BrF2N5O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
• PubChem CID: 168958202
• Molecular Formula: C20H22BrF2N5O2
• Molecular Weight: 482.33 g/mol
• Exact Mass: 481.09
• IUPAC Name: 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
• SMILES: O=C(NCc1ccc(Br)cc1F)N(C1CC1)C1CCCN(c2[nH]c(=O)ncc2F)C1
• InChI: InChI=1S/C20H22BrF2N5O2/c21-13-4-3-12(16(22)8-13)9-25-20(30)28(14-5-6-14)15-2-1-7-27(11-15)18-17(23)10-24-19(29)26-18/h3-4,8,10,14-15H,1-2,5-7,9,11H2,(H,25,30)(H,24,26,29)
• InChIKey: MJVUWGYFABRVNE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.33
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?

The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (CID 168958202) is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.

What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?

The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is O=C(NCc1ccc(Br)cc1F)N(C1CC1)C1CCCN(c2[nH]c(=O)ncc2F)C1.

What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?

The InChIKey is MJVUWGYFABRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N5O2/c21-13-4-3-12(16(22)8-13)9-25-20(30)28(14-5-6-14)15-2-1-7-27(11-15)18-17(23)10-24-19(29)26-18/h3-4,8,10,14-15H,1-2,5-7,9,11H2,(H,25,30)(H,24,26,29).

What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea has a molecular weight of 482.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).