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

C19H25N5O — CID 122317720

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

1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122317720) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
• PubChem CID: 122317720
• Molecular Formula: C19H25N5O
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.21
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
• SMILES: Cc1cc(N2CCCC2)nc(CNC(=O)Nc2cccc(C)c2C)n1
• InChI: InChI=1S/C19H25N5O/c1-13-7-6-8-16(15(13)3)22-19(25)20-12-17-21-14(2)11-18(23-17)24-9-4-5-10-24/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,20,22,25)
• InChIKey: SEOGPSSBFYJLPG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122317720) is 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea.

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

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is Cc1cc(N2CCCC2)nc(CNC(=O)Nc2cccc(C)c2C)n1.

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

The InChIKey is SEOGPSSBFYJLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-13-7-6-8-16(15(13)3)22-19(25)20-12-17-21-14(2)11-18(23-17)24-9-4-5-10-24/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,20,22,25).

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

1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 339.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122317720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).