1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea

C17H21ClN6O2 — CID 122253439

About 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea

1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea (PubChem CID 122253439) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea
• PubChem CID: 122253439
• Molecular Formula: C17H21ClN6O2
• Molecular Weight: 376.85 g/mol
• Exact Mass: 376.14
• IUPAC Name: 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea
• SMILES: COc1nc(CNC(=O)Nc2cccc(Cl)c2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C17H21ClN6O2/c1-26-17-22-14(21-15(23-17)24-8-3-2-4-9-24)11-19-16(25)20-13-7-5-6-12(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H2,19,20,25)
• InChIKey: VABPPLLTGIBQGQ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.85
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea (CID 122253439) is 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea is COc1nc(CNC(=O)Nc2cccc(Cl)c2)nc(N2CCCCC2)n1.

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

The InChIKey is VABPPLLTGIBQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-26-17-22-14(21-15(23-17)24-8-3-2-4-9-24)11-19-16(25)20-13-7-5-6-12(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H2,19,20,25).

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

1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea has a molecular weight of 376.85 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea is sourced from PubChem (CID 122253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).