2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine

C11H12F2N4 — CID 177282932

IUPAC2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine
SMILES[C-]#[N+]c1cc(C)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H12F2N4/c1-8-7-9(14-2)16-10(15-8)17-5-3-11(12,13)4-6-17/h7H,3-6H2,1H3
InChIKeyFFZHEXKGPUNFCG-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.57
Rot. Bonds1

About 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine

2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine (PubChem CID 177282932) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine
PubChem CID177282932
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine
SMILES[C-]#[N+]c1cc(C)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C11H12F2N4/c1-8-7-9(14-2)16-10(15-8)17-5-3-11(12,13)4-6-17/h7H,3-6H2,1H3
InChIKeyFFZHEXKGPUNFCG-UHFFFAOYSA-N
XLogP2.57
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-difluoroazetidin-1-yl)-4,6-dimethylpyrimidine
CID 122269420
(4,4-difluoropiperidin-1-yl)-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155975803
2-chloro-6-methylpyrimidin-4-amine;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine;hydrochloride
CID 162073254
1-(4,6-dimethylpyrimidin-2-yl)-N,4-dimethylpiperidin-4-amine
CID 113283149
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
8-(4,6-dimethylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154829225
N-(4-bromo-2-fluoronaphthalen-1-yl)-2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 170334393
5-(4,4-difluoropiperidin-1-yl)-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;ethane
CID 178041170
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 162616513
2-(6-azaspiro[2.5]octan-6-yl)-3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]benzamide
CID 175720837
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058
7-(3,3-difluoropyrrolidin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 122269226

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine (CID 177282932) is 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine is [C-]#[N+]c1cc(C)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine?
The InChIKey is FFZHEXKGPUNFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-8-7-9(14-2)16-10(15-8)17-5-3-11(12,13)4-6-17/h7H,3-6H2,1H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine?
2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine has a molecular weight of 238.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-4-isocyano-6-methylpyrimidine is sourced from PubChem (CID 177282932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).