1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea

C21H18ClN5O2 — CID 121033137

About 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea

1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea (PubChem CID 121033137) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea
• PubChem CID: 121033137
• Molecular Formula: C21H18ClN5O2
• Molecular Weight: 407.86 g/mol
• Exact Mass: 407.11
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc1Cl
• InChI: InChI=1S/C21H18ClN5O2/c1-13-4-5-14(18-12-27-9-3-8-23-20(27)25-18)10-17(13)26-21(28)24-15-6-7-19(29-2)16(22)11-15/h3-12H,1-2H3,(H2,24,26,28)
• InChIKey: GEUSTTADDQCZHJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea (CID 121033137) is 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea is COc1ccc(NC(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea?

The InChIKey is GEUSTTADDQCZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-4-5-14(18-12-27-9-3-8-23-20(27)25-18)10-17(13)26-21(28)24-15-6-7-19(29-2)16(22)11-15/h3-12H,1-2H3,(H2,24,26,28).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea?

1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea has a molecular weight of 407.86 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)urea is sourced from PubChem (CID 121033137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).