1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

C20H28N6O — CID 121075665

About 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea

1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (PubChem CID 121075665) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
• PubChem CID: 121075665
• Molecular Formula: C20H28N6O
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.23
• IUPAC Name: 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea
• SMILES: Cc1ccc(NC(=O)NCCNc2nc(C)cc(N3CCCC3)n2)c(C)c1
• InChI: InChI=1S/C20H28N6O/c1-14-6-7-17(15(2)12-14)24-20(27)22-9-8-21-19-23-16(3)13-18(25-19)26-10-4-5-11-26/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,21,23,25)(H2,22,24,27)
• InChIKey: QRUSGWORWLCFKP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea (CID 121075665) is 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea.

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

The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2nc(C)cc(N3CCCC3)n2)c(C)c1.

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

The InChIKey is QRUSGWORWLCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-14-6-7-17(15(2)12-14)24-20(27)22-9-8-21-19-23-16(3)13-18(25-19)26-10-4-5-11-26/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,21,23,25)(H2,22,24,27).

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

1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 368.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-3-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 121075665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).