[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate

C13H19F2N3O2 — CID 90101229

IUPAC[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate
SMILESCC1=NC(OC(=O)N2CCCCC2)=CCN1C(C)(F)F
InChIInChI=1S/C13H19F2N3O2/c1-10-16-11(6-9-18(10)13(2,14)15)20-12(19)17-7-4-3-5-8-17/h6H,3-5,7-9H2,1-2H3
InChIKeyIPNIJWDJASZPJQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.80
Rot. Bonds2

About [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate

[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate (PubChem CID 90101229) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate
PubChem CID90101229
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate
SMILESCC1=NC(OC(=O)N2CCCCC2)=CCN1C(C)(F)F
InChIInChI=1S/C13H19F2N3O2/c1-10-16-11(6-9-18(10)13(2,14)15)20-12(19)17-7-4-3-5-8-17/h6H,3-5,7-9H2,1-2H3
InChIKeyIPNIJWDJASZPJQ-UHFFFAOYSA-N
XLogP2.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
pyridazin-4-yl piperidine-1-carboxylate
CID 175189691
(1-tert-butylimidazol-4-yl) piperidine-1-carboxylate
CID 175432180
(4-bromo-5-methylpyrazol-1-yl) piperidine-1-carboxylate
CID 178117788
[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
CID 141055177
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
1,2-oxazol-5-yl piperidine-1-carboxylate
CID 24866165
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
piperidine-1-carboperoxoic acid
CID 18434275
(2-methylpropan-2-yl)oxy-oxo-[2-(piperidine-1-carbonyloxy)-4-pyridinyl]azanium
CID 91515194

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate?
The IUPAC name of [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate (CID 90101229) is [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate.
What is the SMILES notation for [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate?
The canonical SMILES for [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate is CC1=NC(OC(=O)N2CCCCC2)=CCN1C(C)(F)F.
What is the InChIKey of [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate?
The InChIKey is IPNIJWDJASZPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-10-16-11(6-9-18(10)13(2,14)15)20-12(19)17-7-4-3-5-8-17/h6H,3-5,7-9H2,1-2H3.
What are the key properties of [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate?
[3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)-2-methyl-4H-pyrimidin-6-yl] piperidine-1-carboxylate is sourced from PubChem (CID 90101229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).