1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

C24H23ClN6O3 — CID 122311158

About 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122311158) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 122311158
• Molecular Formula: C24H23ClN6O3
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: COc1ccc(Cl)cc1NC(=O)Nc1ccc(Oc2cc(-n3nc(C)c(C)c3C)ncn2)cc1
• InChI: InChI=1S/C24H23ClN6O3/c1-14-15(2)30-31(16(14)3)22-12-23(27-13-26-22)34-19-8-6-18(7-9-19)28-24(32)29-20-11-17(25)5-10-21(20)33-4/h5-13H,1-4H3,(H2,28,29,32)
• InChIKey: LMOASNGFUYSBPH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 122311158) is 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is COc1ccc(Cl)cc1NC(=O)Nc1ccc(Oc2cc(-n3nc(C)c(C)c3C)ncn2)cc1.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is LMOASNGFUYSBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-14-15(2)30-31(16(14)3)22-12-23(27-13-26-22)34-19-8-6-18(7-9-19)28-24(32)29-20-11-17(25)5-10-21(20)33-4/h5-13H,1-4H3,(H2,28,29,32).

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 478.94 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122311158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).