1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C19H37F3N6O2 — CID 142295290

About 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295290) has the molecular formula C19H37F3N6O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 142295290
• Molecular Formula: C19H37F3N6O2
• Molecular Weight: 438.54 g/mol
• Exact Mass: 438.29
• IUPAC Name: 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CNCCCNC1CC(C(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C19H37F3N6O2/c1-12(2)15-11-16(24-10-4-9-23-3)27-17(26-15)28-18(29)25-13-5-7-14(8-6-13)30-19(20,21)22/h12-17,23-24,26-27H,4-11H2,1-3H3,(H2,25,28,29)
• InChIKey: QTYPCWUXRRNQHE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 98.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.54
LogP ≤ 5	1.55
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-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

The IUPAC name of 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 142295290) is 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

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

The canonical SMILES for 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CNCCCNC1CC(C(C)C)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.

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

The InChIKey is QTYPCWUXRRNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3N6O2/c1-12(2)15-11-16(24-10-4-9-23-3)27-17(26-15)28-18(29)25-13-5-7-14(8-6-13)30-19(20,21)22/h12-17,23-24,26-27H,4-11H2,1-3H3,(H2,25,28,29).

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

1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 438.54 g/mol, XLogP of 1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).