1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one

C22H25F3N6O4 — CID 25168241

IUPAC1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
SMILESO=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C22H25F3N6O4/c23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29)
InChIKeyVHVDJJWGZCGVHB-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.75
Rot. Bonds9

About 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one

1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one (PubChem CID 25168241) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one.

Molecular Properties

Compound Name1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
PubChem CID25168241
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
SMILESO=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C22H25F3N6O4/c23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29)
InChIKeyVHVDJJWGZCGVHB-UHFFFAOYSA-N
XLogP3.75
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The IUPAC name of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one (CID 25168241) is 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one.
What is the SMILES notation for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The canonical SMILES for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one is O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The InChIKey is VHVDJJWGZCGVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29).
What are the key properties of 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one has a molecular weight of 494.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one is sourced from PubChem (CID 25168241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).