tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C20H25FN6O4 — CID 90358923

IUPACtert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25FN6O4/c1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyLAEOQQQBXJVDDF-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 90358923) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID90358923
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25FN6O4/c1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyLAEOQQQBXJVDDF-UHFFFAOYSA-N
XLogP4.08
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 90358923) is tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is LAEOQQQBXJVDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90358923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).