2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride

C25H32Cl2N6O4Si — CID 167579952

IUPAC2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride
SMILESC#Cc1cnc(N2CC(C(=O)OC)C2)nc1.COC(=O)C1CNC1.C[Si](C)(C)C#Cc1cnc(Cl)nc1.Cl
InChIInChI=1S/C11H11N3O2.C9H11ClN2Si.C5H9NO2.ClH/c1-3-8-4-12-11(13-5-8)14-6-9(7-14)10(15)16-2;1-13(2,3)5-4-8-6-11-9(10)12-7-8;1-8-5(7)4-2-6-3-4;/h1,4-5,9H,6-7H2,2H3;6-7H,1-3H3;4,6H,2-3H2,1H3;1H
InChIKeyWYZJAGGTWJKTAJ-UHFFFAOYSA-N
MW579.56 g/mol
LogP2.23
Rot. Bonds3

About 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride

2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride (PubChem CID 167579952) has the molecular formula C25H32Cl2N6O4Si and a molecular weight of 579.56 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride
PubChem CID167579952
Molecular FormulaC25H32Cl2N6O4Si
Molecular Weight579.56 g/mol
Exact Mass578.16
IUPAC Name2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride
SMILESC#Cc1cnc(N2CC(C(=O)OC)C2)nc1.COC(=O)C1CNC1.C[Si](C)(C)C#Cc1cnc(Cl)nc1.Cl
InChIInChI=1S/C11H11N3O2.C9H11ClN2Si.C5H9NO2.ClH/c1-3-8-4-12-11(13-5-8)14-6-9(7-14)10(15)16-2;1-13(2,3)5-4-8-6-11-9(10)12-7-8;1-8-5(7)4-2-6-3-4;/h1,4-5,9H,6-7H2,2H3;6-7H,1-3H3;4,6H,2-3H2,1H3;1H
InChIKeyWYZJAGGTWJKTAJ-UHFFFAOYSA-N
XLogP2.23
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride (CID 167579952) is 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride is C#Cc1cnc(N2CC(C(=O)OC)C2)nc1.COC(=O)C1CNC1.C[Si](C)(C)C#Cc1cnc(Cl)nc1.Cl.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride?
The InChIKey is WYZJAGGTWJKTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C9H11ClN2Si.C5H9NO2.ClH/c1-3-8-4-12-11(13-5-8)14-6-9(7-14)10(15)16-2;1-13(2,3)5-4-8-6-11-9(10)12-7-8;1-8-5(7)4-2-6-3-4;/h1,4-5,9H,6-7H2,2H3;6-7H,1-3H3;4,6H,2-3H2,1H3;1H.
What are the key properties of 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride?
2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride has a molecular weight of 579.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)ethynyl-trimethylsilane;methyl azetidine-3-carboxylate;methyl 1-(5-ethynylpyrimidin-2-yl)azetidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 167579952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).