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

C23H21ClN6O2 — CID 122310417

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

1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122310417) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 122310417
• Molecular Formula: C23H21ClN6O2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.14
• IUPAC Name: 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
• SMILES: Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)nc(C)n2)n1
• InChI: InChI=1S/C23H21ClN6O2/c1-14-12-15(2)30(29-14)21-13-22(26-16(3)25-21)32-18-10-8-17(9-11-18)27-23(31)28-20-7-5-4-6-19(20)24/h4-13H,1-3H3,(H2,27,28,31)
• InChIKey: QBTJRMYUIZENAM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea (CID 122310417) is 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea.

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

The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)nc(C)n2)n1.

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

The InChIKey is QBTJRMYUIZENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-12-15(2)30(29-14)21-13-22(26-16(3)25-21)32-18-10-8-17(9-11-18)27-23(31)28-20-7-5-4-6-19(20)24/h4-13H,1-3H3,(H2,27,28,31).

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

1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 448.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122310417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).