tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C22H28F2N6O4 — CID 58155931

IUPACtert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C22H28F2N6O4/c1-22(2,3)34-21(31)29-8-4-5-15(13-29)11-25-19-18(30(32)33)12-27-20(28-19)26-10-14-6-7-16(23)17(24)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyLEUNNHLGEHSKSC-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58155931) has the molecular formula C22H28F2N6O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID58155931
Molecular FormulaC22H28F2N6O4
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Nametert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C22H28F2N6O4/c1-22(2,3)34-21(31)29-8-4-5-15(13-29)11-25-19-18(30(32)33)12-27-20(28-19)26-10-14-6-7-16(23)17(24)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyLEUNNHLGEHSKSC-UHFFFAOYSA-N
XLogP4.33
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.33
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 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 58155931) is tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LEUNNHLGEHSKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O4/c1-22(2,3)34-21(31)29-8-4-5-15(13-29)11-25-19-18(30(32)33)12-27-20(28-19)26-10-14-6-7-16(23)17(24)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58155931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).