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

C24H23N5O4 — CID 122309542

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

1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122309542) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• PubChem CID: 122309542
• Molecular Formula: C24H23N5O4
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccc4)nc(C)n3)cc2)cc1OC
• InChI: InChI=1S/C24H23N5O4/c1-16-25-22(29-12-4-5-13-29)15-23(26-16)33-19-9-6-17(7-10-19)27-24(30)28-18-8-11-20(31-2)21(14-18)32-3/h4-15H,1-3H3,(H2,27,28,30)
• InChIKey: OAMZOUQAAQDSPU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122309542) is 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

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

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is COc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccc4)nc(C)n3)cc2)cc1OC.

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

The InChIKey is OAMZOUQAAQDSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-16-25-22(29-12-4-5-13-29)15-23(26-16)33-19-9-6-17(7-10-19)27-24(30)28-18-8-11-20(31-2)21(14-18)32-3/h4-15H,1-3H3,(H2,27,28,30).

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

1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 445.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122309542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).