tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

C17H24F2N6O2 — CID 140688895

IUPACtert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C(F)(F)CN=[N+]=[N-])c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24F2N6O2/c1-11-21-9-13(17(18,19)10-22-24-20)14(23-11)12-5-7-25(8-6-12)15(26)27-16(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPWWXRUGTQWHWBD-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688895) has the molecular formula C17H24F2N6O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID140688895
Molecular FormulaC17H24F2N6O2
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C(F)(F)CN=[N+]=[N-])c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24F2N6O2/c1-11-21-9-13(17(18,19)10-22-24-20)14(23-11)12-5-7-25(8-6-12)15(26)27-16(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPWWXRUGTQWHWBD-UHFFFAOYSA-N
XLogP4.30
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688895) is tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is Cc1ncc(C(F)(F)CN=[N+]=[N-])c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is PWWXRUGTQWHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O2/c1-11-21-9-13(17(18,19)10-22-24-20)14(23-11)12-5-7-25(8-6-12)15(26)27-16(2,3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-azido-1,1-difluoroethyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).