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

C22H20ClN7O2 — CID 121072961

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

1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 121072961) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
• PubChem CID: 121072961
• Molecular Formula: C22H20ClN7O2
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.14
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1Cl
• InChI: InChI=1S/C22H20ClN7O2/c1-14-25-20(13-21(26-14)30-11-3-10-24-30)27-15-4-6-16(7-5-15)28-22(31)29-17-8-9-19(32-2)18(23)12-17/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31)
• InChIKey: WAFVXSBAFGIHRY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea (CID 121072961) is 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1Cl.

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

The InChIKey is WAFVXSBAFGIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-14-25-20(13-21(26-14)30-11-3-10-24-30)27-15-4-6-16(7-5-15)28-22(31)29-17-8-9-19(32-2)18(23)12-17/h3-13H,1-2H3,(H,25,26,27)(H2,28,29,31).

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

1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 449.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 121072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).