1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea

C19H23N5O3 — CID 122352691

About 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 122352691) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
• PubChem CID: 122352691
• Molecular Formula: C19H23N5O3
• Molecular Weight: 369.43 g/mol
• Exact Mass: 369.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
• SMILES: Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1
• InChI: InChI=1S/C19H23N5O3/c1-13-9-15(22-18(21-13)24-7-3-2-4-8-24)11-20-19(25)23-14-5-6-16-17(10-14)27-12-26-16/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H2,20,23,25)
• InChIKey: JNPNJMDEWOSJIL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.43
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea (CID 122352691) is 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea is Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?

The InChIKey is JNPNJMDEWOSJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13-9-15(22-18(21-13)24-7-3-2-4-8-24)11-20-19(25)23-14-5-6-16-17(10-14)27-12-26-16/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H2,20,23,25).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 369.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 122352691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).