ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C20H23F3N6O4S — CID 3870364

IUPACethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(NCc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23F3N6O4S/c1-2-33-19(30)28-9-7-14(8-10-28)27-18-16(29(31)32)17(25-12-26-18)24-11-13-3-5-15(6-4-13)34-20(21,22)23/h3-6,12,14H,2,7-11H2,1H3,(H2,24,25,26,27)
InChIKeyVZKQUPBZNWVRMJ-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.64
Rot. Bonds8

About ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 3870364) has the molecular formula C20H23F3N6O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID3870364
Molecular FormulaC20H23F3N6O4S
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Nameethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(NCc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23F3N6O4S/c1-2-33-19(30)28-9-7-14(8-10-28)27-18-16(29(31)32)17(25-12-26-18)24-11-13-3-5-15(6-4-13)34-20(21,22)23/h3-6,12,14H,2,7-11H2,1H3,(H2,24,25,26,27)
InChIKeyVZKQUPBZNWVRMJ-UHFFFAOYSA-N
XLogP4.64
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.64
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'}

Analyze ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3666516
ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3717283
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112860217
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
ethyl 4-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 23481646
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 3870364) is ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc(NCc3ccc(SC(F)(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VZKQUPBZNWVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4S/c1-2-33-19(30)28-9-7-14(8-10-28)27-18-16(29(31)32)17(25-12-26-18)24-11-13-3-5-15(6-4-13)34-20(21,22)23/h3-6,12,14H,2,7-11H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3870364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).