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

C16H31F3N6O2 — CID 140900532

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

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900532) has the molecular formula C16H31F3N6O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 140900532
• Molecular Formula: C16H31F3N6O2
• Molecular Weight: 396.46 g/mol
• Exact Mass: 396.25
• IUPAC Name: 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CC1CC(NCCCN)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C16H31F3N6O2/c1-10-9-13(21-8-2-7-20)24-14(22-10)25-15(26)23-11-3-5-12(6-4-11)27-16(17,18)19/h10-14,21-22,24H,2-9,20H2,1H3,(H2,23,25,26)
• InChIKey: MUWICDBVWCJOTR-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 112.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.46
LogP ≤ 5	0.65
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-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 140900532) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

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

The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC1CC(NCCCN)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.

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

The InChIKey is MUWICDBVWCJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N6O2/c1-10-9-13(21-8-2-7-20)24-14(22-10)25-15(26)23-11-3-5-12(6-4-11)27-16(17,18)19/h10-14,21-22,24H,2-9,20H2,1H3,(H2,23,25,26).

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

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 396.46 g/mol, XLogP of 0.65, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).