5-ethynyl-2,4-dimethoxypyrimidine

C8H8N2O2 — CID 5273946

IUPAC5-ethynyl-2,4-dimethoxypyrimidine
SMILESC#Cc1cnc(OC)nc1OC
InChIInChI=1S/C8H8N2O2/c1-4-6-5-9-8(12-3)10-7(6)11-2/h1,5H,2-3H3
InChIKeyXLESKJZVDQPHLY-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.48
Rot. Bonds2

About 5-ethynyl-2,4-dimethoxypyrimidine

5-ethynyl-2,4-dimethoxypyrimidine (PubChem CID 5273946) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethoxypyrimidine
PubChem CID5273946
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name5-ethynyl-2,4-dimethoxypyrimidine
SMILESC#Cc1cnc(OC)nc1OC
InChIInChI=1S/C8H8N2O2/c1-4-6-5-9-8(12-3)10-7(6)11-2/h1,5H,2-3H3
InChIKeyXLESKJZVDQPHLY-UHFFFAOYSA-N
XLogP0.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethoxypyrimidine?
The IUPAC name of 5-ethynyl-2,4-dimethoxypyrimidine (CID 5273946) is 5-ethynyl-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-ethynyl-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-ethynyl-2,4-dimethoxypyrimidine is C#Cc1cnc(OC)nc1OC.
What is the InChIKey of 5-ethynyl-2,4-dimethoxypyrimidine?
The InChIKey is XLESKJZVDQPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-4-6-5-9-8(12-3)10-7(6)11-2/h1,5H,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethoxypyrimidine?
5-ethynyl-2,4-dimethoxypyrimidine has a molecular weight of 164.16 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,4-dimethoxypyrimidine is sourced from PubChem (CID 5273946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).