1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea

C21H18ClN5O2 — CID 121033208

About 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea

1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea (PubChem CID 121033208) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
• PubChem CID: 121033208
• Molecular Formula: C21H18ClN5O2
• Molecular Weight: 407.86 g/mol
• Exact Mass: 407.11
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2cccc(-c3nc4ncccn4c3C)c2)cc1Cl
• InChI: InChI=1S/C21H18ClN5O2/c1-13-19(26-20-23-9-4-10-27(13)20)14-5-3-6-15(11-14)24-21(28)25-16-7-8-18(29-2)17(22)12-16/h3-12H,1-2H3,(H2,24,25,28)
• InChIKey: FZUCILBARCBOQA-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-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea (CID 121033208) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3nc4ncccn4c3C)c2)cc1Cl.

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

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

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

1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]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-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 121033208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).