1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

C24H24N6O2S — CID 122311234

About 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122311234) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 122311234
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CSc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)ncn3)cc2)c1
• InChI: InChI=1S/C24H24N6O2S/c1-15-16(2)29-30(17(15)3)22-13-23(26-14-25-22)32-20-10-8-18(9-11-20)27-24(31)28-19-6-5-7-21(12-19)33-4/h5-14H,1-4H3,(H2,27,28,31)
• InChIKey: MOJUEMRJQQHWPS-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 122311234) is 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is CSc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4nc(C)c(C)c4C)ncn3)cc2)c1.

What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is MOJUEMRJQQHWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-15-16(2)29-30(17(15)3)22-13-23(26-14-25-22)32-20-10-8-18(9-11-20)27-24(31)28-19-6-5-7-21(12-19)33-4/h5-14H,1-4H3,(H2,27,28,31).

What are the key properties of 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 460.56 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122311234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).