3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane

C11H12F2N6 — CID 140932756

IUPAC3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1CN=[N+]=[N-]
InChIInChI=1S/C11H12F2N6/c1-6-7(3-16-18-14)2-15-10(17-6)19-4-8-9(5-19)11(8,12)13/h2,8-9H,3-5H2,1H3
InChIKeyTXHZFSIAYPGJIB-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.30
Rot. Bonds3

About 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane

3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane (PubChem CID 140932756) has the molecular formula C11H12F2N6 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane
PubChem CID140932756
Molecular FormulaC11H12F2N6
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1CN=[N+]=[N-]
InChIInChI=1S/C11H12F2N6/c1-6-7(3-16-18-14)2-15-10(17-6)19-4-8-9(5-19)11(8,12)13/h2,8-9H,3-5H2,1H3
InChIKeyTXHZFSIAYPGJIB-UHFFFAOYSA-N
XLogP2.30
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133907881
2-cyclopropyl-4-methyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidine
CID 72935193
N,N,5-trimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 58923304
5-[(Cyclopropylmethyl-amino)-methyl]-4-trifluoromethyl-pyrimidin-2-ylamine
CID 59825969
(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-fluoro-3-azabicyclo[3.1.0]hexane
CID 66837510
2-(4,4-Difluoropiperidin-1-yl)-5-fluoro-4-methylpyrimidine
CID 68312323
5-Methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 68320212
5-[[Cyclopropyl(methyl)amino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 69232399
2-(4-Ethylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 71046231
2-(4-Methylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 89546515
5-Methyl-2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine
CID 89851126
2-(4,4-Difluoropiperidin-1-yl)-4-methylpyrimidine
CID 91416437

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane (CID 140932756) is 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane is Cc1nc(N2CC3C(C2)C3(F)F)ncc1CN=[N+]=[N-].
What is the InChIKey of 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The InChIKey is TXHZFSIAYPGJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N6/c1-6-7(3-16-18-14)2-15-10(17-6)19-4-8-9(5-19)11(8,12)13/h2,8-9H,3-5H2,1H3.
What are the key properties of 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane has a molecular weight of 266.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azidomethyl)-4-methylpyrimidin-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 140932756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).