1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

C24H28N6O3 — CID 50748140

About 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea

1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 50748140) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• PubChem CID: 50748140
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
• SMILES: COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)c1
• InChI: InChI=1S/C24H28N6O3/c1-16-25-22(15-23(26-16)30-12-4-5-13-30)27-17-6-8-18(9-7-17)28-24(31)29-20-14-19(32-2)10-11-21(20)33-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,25,26,27)(H2,28,29,31)
• InChIKey: YMJPDUBCXJVGIQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 50748140) is 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

The InChIKey is YMJPDUBCXJVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-16-25-22(15-23(26-16)30-12-4-5-13-30)27-17-6-8-18(9-7-17)28-24(31)29-20-14-19(32-2)10-11-21(20)33-3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,25,26,27)(H2,28,29,31).

What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea?

1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 448.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 50748140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).