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

C46H58Cl2F6N12O8 — CID 158413921

IUPACdichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
SMILESC.ClCCl.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C22H27F3N6O4.C22H25F3N6O4.CH2Cl2.CH4/c2*23-22(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;2-1-3;/h1-4,11,14,16-17,32H,5-10,12-13H2,(H2,26,27,28,29);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29);1H2;1H4
InChIKeyGZQLCOGUONSDDQ-UHFFFAOYSA-N
MW1091.94 g/mol
LogP9.35
Rot. Bonds18

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

dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one (PubChem CID 158413921) has the molecular formula C46H58Cl2F6N12O8 and a molecular weight of 1091.94 g/mol. Its IUPAC name is dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one.

Molecular Properties

Compound Namedichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
PubChem CID158413921
Molecular FormulaC46H58Cl2F6N12O8
Molecular Weight1091.94 g/mol
Exact Mass1090.38
IUPAC Namedichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one
SMILESC.ClCCl.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C22H27F3N6O4.C22H25F3N6O4.CH2Cl2.CH4/c2*23-22(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;2-1-3;/h1-4,11,14,16-17,32H,5-10,12-13H2,(H2,26,27,28,29);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29);1H2;1H4
InChIKeyGZQLCOGUONSDDQ-UHFFFAOYSA-N
XLogP9.35
TPSA248.20 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.94
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The IUPAC name of dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one (CID 158413921) is dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one.
What is the SMILES notation for dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The canonical SMILES for dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one is C.ClCCl.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CC(O)C2)CC1.
What is the InChIKey of dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
The InChIKey is GZQLCOGUONSDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O4.C22H25F3N6O4.CH2Cl2.CH4/c2*23-22(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;2-1-3;/h1-4,11,14,16-17,32H,5-10,12-13H2,(H2,26,27,28,29);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29);1H2;1H4.
What are the key properties of dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one?
dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one has a molecular weight of 1091.94 g/mol, XLogP of 9.35, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methane;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one is sourced from PubChem (CID 158413921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).