2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol

C21H27F3N6O4 — CID 25169324

IUPAC2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCO)CC1
InChIInChI=1S/C21H27F3N6O4/c22-21(23,24)34-18-4-2-1-3-15(18)12-27-20-28-13-17(30(32)33)19(29-20)26-11-14-5-7-16(8-6-14)25-9-10-31/h1-4,13-14,16,25,31H,5-12H2,(H2,26,27,28,29)
InChIKeyKKMKDWFIULWWEC-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.45
Rot. Bonds11

About 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol

2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol (PubChem CID 25169324) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol
PubChem CID25169324
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCO)CC1
InChIInChI=1S/C21H27F3N6O4/c22-21(23,24)34-18-4-2-1-3-15(18)12-27-20-28-13-17(30(32)33)19(29-20)26-11-14-5-7-16(8-6-14)25-9-10-31/h1-4,13-14,16,25,31H,5-12H2,(H2,26,27,28,29)
InChIKeyKKMKDWFIULWWEC-UHFFFAOYSA-N
XLogP3.45
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol?
The IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol (CID 25169324) is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol?
The canonical SMILES for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCO)CC1.
What is the InChIKey of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol?
The InChIKey is KKMKDWFIULWWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O4/c22-21(23,24)34-18-4-2-1-3-15(18)12-27-20-28-13-17(30(32)33)19(29-20)26-11-14-5-7-16(8-6-14)25-9-10-31/h1-4,13-14,16,25,31H,5-12H2,(H2,26,27,28,29).
What are the key properties of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol?
2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol has a molecular weight of 484.48 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol is sourced from PubChem (CID 25169324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).