1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea

C22H20ClN7O — CID 121074292

About 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 121074292) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
• PubChem CID: 121074292
• Molecular Formula: C22H20ClN7O
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1Cl
• InChI: InChI=1S/C22H20ClN7O/c1-14-3-4-18(11-19(14)23)29-22(31)28-17-7-5-16(6-8-17)27-20-12-21(26-13-25-20)30-10-9-24-15(30)2/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31)
• InChIKey: AZGKNRPWDOMGBG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.90
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 121074292) is 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4C)ncn3)cc2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?

The InChIKey is AZGKNRPWDOMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-14-3-4-18(11-19(14)23)29-22(31)28-17-7-5-16(6-8-17)27-20-12-21(26-13-25-20)30-10-9-24-15(30)2/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea?

1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 433.90 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 121074292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).