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

C23H23N7O — CID 121072972

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

1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 121072972) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
• PubChem CID: 121072972
• Molecular Formula: C23H23N7O
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
• SMILES: Cc1nc(Nc2ccc(NC(=O)Nc3cccc(C)c3C)cc2)cc(-n2cccn2)n1
• InChI: InChI=1S/C23H23N7O/c1-15-6-4-7-20(16(15)2)29-23(31)28-19-10-8-18(9-11-19)27-21-14-22(26-17(3)25-21)30-13-5-12-24-30/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,31)
• InChIKey: VMBNOKTUFTVZSK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 121072972) is 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

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

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1nc(Nc2ccc(NC(=O)Nc3cccc(C)c3C)cc2)cc(-n2cccn2)n1.

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

The InChIKey is VMBNOKTUFTVZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-6-4-7-20(16(15)2)29-23(31)28-19-10-8-18(9-11-19)27-21-14-22(26-17(3)25-21)30-13-5-12-24-30/h4-14H,1-3H3,(H,25,26,27)(H2,28,29,31).

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

1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 413.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 121072972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).