1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

C23H22N6O2 — CID 122312308

About 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 122312308) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 122312308
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4ccnc4C)ncn3)cc2)c1C
• InChI: InChI=1S/C23H22N6O2/c1-15-5-4-6-20(16(15)2)28-23(30)27-18-7-9-19(10-8-18)31-22-13-21(25-14-26-22)29-12-11-24-17(29)3/h4-14H,1-3H3,(H2,27,28,30)
• InChIKey: WLBYNLLLPXFIDW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 122312308) is 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is Cc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4ccnc4C)ncn3)cc2)c1C.

What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is WLBYNLLLPXFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-5-4-6-20(16(15)2)28-23(30)27-18-7-9-19(10-8-18)31-22-13-21(25-14-26-22)29-12-11-24-17(29)3/h4-14H,1-3H3,(H2,27,28,30).

What are the key properties of 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 414.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 122312308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).