1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C24H25F3N6O2 — CID 152950107

About 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 152950107) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 152950107
• Molecular Formula: C24H25F3N6O2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC(C)C4)ncn3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N6O2/c1-15-3-4-18(11-20(15)24(25,26)27)32-23(34)31-17-5-7-19(8-6-17)35-22-12-21(29-14-30-22)33-10-9-28-16(2)13-33/h3-8,11-12,14,16,28H,9-10,13H2,1-2H3,(H2,31,32,34)
• InChIKey: UONJXQNPQUWNHK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 152950107) is 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC(C)C4)ncn3)cc2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is UONJXQNPQUWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-15-3-4-18(11-20(15)24(25,26)27)32-23(34)31-17-5-7-19(8-6-17)35-22-12-21(29-14-30-22)33-10-9-28-16(2)13-33/h3-8,11-12,14,16,28H,9-10,13H2,1-2H3,(H2,31,32,34).

What are the key properties of 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 486.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 152950107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).