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

C21H26F3N7O4 — CID 25167445

IUPAC2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
SMILESNC(=O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26F3N7O4/c22-21(23,24)35-17-4-2-1-3-14(17)10-28-20-29-11-16(31(33)34)19(30-20)27-9-13-5-7-15(8-6-13)26-12-18(25)32/h1-4,11,13,15,26H,5-10,12H2,(H2,25,32)(H2,27,28,29,30)
InChIKeyFGVSNEVEJGJWGC-UHFFFAOYSA-N
MW497.48 g/mol
LogP2.94
Rot. Bonds11

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

2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide (PubChem CID 25167445) has the molecular formula C21H26F3N7O4 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide.

Molecular Properties

Compound Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
PubChem CID25167445
Molecular FormulaC21H26F3N7O4
Molecular Weight497.48 g/mol
Exact Mass497.20
IUPAC Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
SMILESNC(=O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26F3N7O4/c22-21(23,24)35-17-4-2-1-3-14(17)10-28-20-29-11-16(31(33)34)19(30-20)27-9-13-5-7-15(8-6-13)26-12-18(25)32/h1-4,11,13,15,26H,5-10,12H2,(H2,25,32)(H2,27,28,29,30)
InChIKeyFGVSNEVEJGJWGC-UHFFFAOYSA-N
XLogP2.94
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 52.94
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]acetamide?
The IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide (CID 25167445) is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide.
What is the SMILES notation for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide is NC(=O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide?
The InChIKey is FGVSNEVEJGJWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O4/c22-21(23,24)35-17-4-2-1-3-14(17)10-28-20-29-11-16(31(33)34)19(30-20)27-9-13-5-7-15(8-6-13)26-12-18(25)32/h1-4,11,13,15,26H,5-10,12H2,(H2,25,32)(H2,27,28,29,30).
What are the key properties of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide?
2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide has a molecular weight of 497.48 g/mol, XLogP of 2.94, 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]acetamide is sourced from PubChem (CID 25167445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).