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

C16H30F3N5O4 — CID 140900505

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

1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900505) has the molecular formula C16H30F3N5O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 140900505
• Molecular Formula: C16H30F3N5O4
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.22
• IUPAC Name: 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CC1CC(NCC(O)CO)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C16H30F3N5O4/c1-9-6-13(20-7-11(26)8-25)23-14(21-9)24-15(27)22-10-2-4-12(5-3-10)28-16(17,18)19/h9-14,20-21,23,25-26H,2-8H2,1H3,(H2,22,24,27)
• InChIKey: BPTPSROCILJDLK-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 126.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 140900505) is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

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

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

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

The InChIKey is BPTPSROCILJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O4/c1-9-6-13(20-7-11(26)8-25)23-14(21-9)24-15(27)22-10-2-4-12(5-3-10)28-16(17,18)19/h9-14,20-21,23,25-26H,2-8H2,1H3,(H2,22,24,27).

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

1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 413.44 g/mol, XLogP of -0.34, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).