2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C68H66BrF3N14O4 — CID 159951077

IUPAC2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESBrc1ncccn1.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1
InChIInChI=1S/C18H13FN4.C16H19N3O2.C12H17NO2.C11H11N3.C7H3F2N.C4H3BrN2/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7;5-4-6-2-1-3-7-4/h1,4-8,14H,9,11-12H2;4,7-8,12H,9-11H2,1-3H3;1,9H,6-8H2,2-4H3;1,4-5,9,12H,6-8H2;2-4H;1-3H
InChIKeyOCCUJMICUZUORC-UHFFFAOYSA-N
MW1280.27 g/mol
LogP10.52
Rot. Bonds1

About 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 159951077) has the molecular formula C68H66BrF3N14O4 and a molecular weight of 1280.27 g/mol. Its IUPAC name is 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID159951077
Molecular FormulaC68H66BrF3N14O4
Molecular Weight1280.27 g/mol
Exact Mass1278.45
IUPAC Name2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESBrc1ncccn1.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1
InChIInChI=1S/C18H13FN4.C16H19N3O2.C12H17NO2.C11H11N3.C7H3F2N.C4H3BrN2/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7;5-4-6-2-1-3-7-4/h1,4-8,14H,9,11-12H2;4,7-8,12H,9-11H2,1-3H3;1,9H,6-8H2,2-4H3;1,4-5,9,12H,6-8H2;2-4H;1-3H
InChIKeyOCCUJMICUZUORC-UHFFFAOYSA-N
XLogP10.52
TPSA205.62 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.27
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

2-Bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
CID 158241193
1,3-Difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
CID 158885188

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 159951077) is 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is Brc1ncccn1.C#CC12CC1CN(C(=O)OC(C)(C)C)C2.C(#CC12CNCC1C2)c1ncccn1.CC(C)(C)OC(=O)N1CC2CC2(C#Cc2ncccn2)C1.N#Cc1cc(F)cc(N2CC3CC3(C#Cc3ncccn3)C2)c1.[C-]#[N+]c1cc(F)cc(F)c1.
What is the InChIKey of 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is OCCUJMICUZUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4.C16H19N3O2.C12H17NO2.C11H11N3.C7H3F2N.C4H3BrN2/c19-15-6-13(10-20)7-16(8-15)23-11-14-9-18(14,12-23)3-2-17-21-4-1-5-22-17;1-15(2,3)21-14(20)19-10-12-9-16(12,11-19)6-5-13-17-7-4-8-18-13;1-5-12-6-9(12)7-13(8-12)10(14)15-11(2,3)4;1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11;1-10-7-3-5(8)2-6(9)4-7;5-4-6-2-1-3-7-4/h1,4-8,14H,9,11-12H2;4,7-8,12H,9-11H2,1-3H3;1,9H,6-8H2,2-4H3;1,4-5,9,12H,6-8H2;2-4H;1-3H.
What are the key properties of 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 1280.27 g/mol, XLogP of 10.52, 1 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 159951077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).