3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

C23H24F3N5O2 — CID 69208167

About 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea

3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (PubChem CID 69208167) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
• PubChem CID: 69208167
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
• SMILES: CC(Nc1nccc(N(C(=O)NCc2cccc(F)c2F)c2ccc(F)cc2)n1)C(C)(C)O
• InChI: InChI=1S/C23H24F3N5O2/c1-14(23(2,3)33)29-21-27-12-11-19(30-21)31(17-9-7-16(24)8-10-17)22(32)28-13-15-5-4-6-18(25)20(15)26/h4-12,14,33H,13H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: AWOJGHLVIVBIQN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?

The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea (CID 69208167) is 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is CC(Nc1nccc(N(C(=O)NCc2cccc(F)c2F)c2ccc(F)cc2)n1)C(C)(C)O.

What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?

The InChIKey is AWOJGHLVIVBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-14(23(2,3)33)29-21-27-12-11-19(30-21)31(17-9-7-16(24)8-10-17)22(32)28-13-15-5-4-6-18(25)20(15)26/h4-12,14,33H,13H2,1-3H3,(H,28,32)(H,27,29,30).

What are the key properties of 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea?

3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea has a molecular weight of 459.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,3-difluorophenyl)methyl]-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 69208167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).