1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

C23H22N6O4 — CID 122310302

About 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122310302) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• PubChem CID: 122310302
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)nc(C)n3)cc2)c1OC
• InChI: InChI=1S/C23H22N6O4/c1-15-25-20(29-13-5-12-24-29)14-21(26-15)33-17-10-8-16(9-11-17)27-23(30)28-18-6-4-7-19(31-2)22(18)32-3/h4-14H,1-3H3,(H2,27,28,30)
• InChIKey: LDIIBOUMRQOBTG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122310302) is 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is COc1cccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)nc(C)n3)cc2)c1OC.

What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

The InChIKey is LDIIBOUMRQOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-15-25-20(29-13-5-12-24-29)14-21(26-15)33-17-10-8-16(9-11-17)27-23(30)28-18-6-4-7-19(31-2)22(18)32-3/h4-14H,1-3H3,(H2,27,28,30).

What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?

1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 446.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122310302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).