1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane

C18H36ClF3N6O — CID 145146966

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
SMILESCC.CNCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H30ClF3N6O.C2H6/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20;1-2/h9-14,21-23,25H,3-8H2,1-2H3,(H2,24,26,27);1-2H3
InChIKeyVRXSBQRTIYKHOS-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.04
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane (PubChem CID 145146966) has the molecular formula C18H36ClF3N6O and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
PubChem CID145146966
Molecular FormulaC18H36ClF3N6O
Molecular Weight444.97 g/mol
Exact Mass444.26
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
SMILESCC.CNCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C16H30ClF3N6O.C2H6/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20;1-2/h9-14,21-23,25H,3-8H2,1-2H3,(H2,24,26,27);1-2H3
InChIKeyVRXSBQRTIYKHOS-UHFFFAOYSA-N
XLogP2.04
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane (CID 145146966) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane is CC.CNCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane?
The InChIKey is VRXSBQRTIYKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClF3N6O.C2H6/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20;1-2/h9-14,21-23,25H,3-8H2,1-2H3,(H2,24,26,27);1-2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane has a molecular weight of 444.97 g/mol, XLogP of 2.04, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane is sourced from PubChem (CID 145146966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).