ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

C16H18F2N6O2 — CID 135362692

IUPACethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4C(C3)C4(F)F)nc2C)nn1
InChIInChI=1S/C16H18F2N6O2/c1-3-26-14(25)13-8-24(22-21-13)5-10-4-19-15(20-9(10)2)23-6-11-12(7-23)16(11,17)18/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyAFHBZQLMHFSFCP-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.30
Rot. Bonds5

About ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (PubChem CID 135362692) has the molecular formula C16H18F2N6O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
PubChem CID135362692
Molecular FormulaC16H18F2N6O2
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Nameethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4C(C3)C4(F)F)nc2C)nn1
InChIInChI=1S/C16H18F2N6O2/c1-3-26-14(25)13-8-24(22-21-13)5-10-4-19-15(20-9(10)2)23-6-11-12(7-23)16(11,17)18/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyAFHBZQLMHFSFCP-UHFFFAOYSA-N
XLogP1.30
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (CID 135362692) is ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2cnc(N3CC4C(C3)C4(F)F)nc2C)nn1.
What is the InChIKey of ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The InChIKey is AFHBZQLMHFSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O2/c1-3-26-14(25)13-8-24(22-21-13)5-10-4-19-15(20-9(10)2)23-6-11-12(7-23)16(11,17)18/h4,8,11-12H,3,5-7H2,1-2H3.
What are the key properties of ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 135362692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).