1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H18F3N7O — CID 122290550

About 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122290550) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 122290550
• Molecular Formula: C22H18F3N7O
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1nc(Nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc(-n2cccn2)n1
• InChI: InChI=1S/C22H18F3N7O/c1-14-27-19(13-20(28-14)32-12-4-11-26-32)29-15-7-9-16(10-8-15)30-21(33)31-18-6-3-2-5-17(18)22(23,24)25/h2-13H,1H3,(H,27,28,29)(H2,30,31,33)
• InChIKey: MLGKYPCLKSHDFY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122290550) is 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc(-n2cccn2)n1.

What is the InChIKey of 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is MLGKYPCLKSHDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-14-27-19(13-20(28-14)32-12-4-11-26-32)29-15-7-9-16(10-8-15)30-21(33)31-18-6-3-2-5-17(18)22(23,24)25/h2-13H,1H3,(H,27,28,29)(H2,30,31,33).

What are the key properties of 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 453.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122290550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).