1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea

C17H32F3N5O3 — CID 140900558

About 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea

1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900558) has the molecular formula C17H32F3N5O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 140900558
• Molecular Formula: C17H32F3N5O3
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.25
• IUPAC Name: 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CC1CC(NCCCCO)NC(NC(=O)NC2CCCC(OC(F)(F)F)C2)N1
• InChI: InChI=1S/C17H32F3N5O3/c1-11-9-14(21-7-2-3-8-26)24-15(22-11)25-16(27)23-12-5-4-6-13(10-12)28-17(18,19)20/h11-15,21-22,24,26H,2-10H2,1H3,(H2,23,25,27)
• InChIKey: YMWBPIIPSPBGCU-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 106.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The IUPAC name of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea (CID 140900558) is 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea.

What is the SMILES notation for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The canonical SMILES for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea is CC1CC(NCCCCO)NC(NC(=O)NC2CCCC(OC(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

The InChIKey is YMWBPIIPSPBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O3/c1-11-9-14(21-7-2-3-8-26)24-15(22-11)25-16(27)23-12-5-4-6-13(10-12)28-17(18,19)20/h11-15,21-22,24,26H,2-10H2,1H3,(H2,23,25,27).

What are the key properties of 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea?

1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 411.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).