1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

C24H21F3N6O2 — CID 122310680

About 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122310680) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 122310680
• Molecular Formula: C24H21F3N6O2
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc(C)n2)n1
• InChI: InChI=1S/C24H21F3N6O2/c1-14-12-15(2)33(32-14)21-13-22(29-16(3)28-21)35-18-10-8-17(9-11-18)30-23(34)31-20-7-5-4-6-19(20)24(25,26)27/h4-13H,1-3H3,(H2,30,31,34)
• InChIKey: SGPGABSZVCTCOV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122310680) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)nc(C)n2)n1.

What is the InChIKey of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is SGPGABSZVCTCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-14-12-15(2)33(32-14)21-13-22(29-16(3)28-21)35-18-10-8-17(9-11-18)30-23(34)31-20-7-5-4-6-19(20)24(25,26)27/h4-13H,1-3H3,(H2,30,31,34).

What are the key properties of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 482.47 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122310680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).