4-ethynyl-6-methoxy-2-methylpyrimidine

C8H8N2O — CID 122539188

IUPAC4-ethynyl-6-methoxy-2-methylpyrimidine
SMILESC#Cc1cc(OC)nc(C)n1
InChIInChI=1S/C8H8N2O/c1-4-7-5-8(11-3)10-6(2)9-7/h1,5H,2-3H3
InChIKeyMDJXNPMQJXFRMO-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.77
Rot. Bonds1

About 4-ethynyl-6-methoxy-2-methylpyrimidine

4-ethynyl-6-methoxy-2-methylpyrimidine (PubChem CID 122539188) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-ethynyl-6-methoxy-2-methylpyrimidine.

Molecular Properties

Compound Name4-ethynyl-6-methoxy-2-methylpyrimidine
PubChem CID122539188
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-ethynyl-6-methoxy-2-methylpyrimidine
SMILESC#Cc1cc(OC)nc(C)n1
InChIInChI=1S/C8H8N2O/c1-4-7-5-8(11-3)10-6(2)9-7/h1,5H,2-3H3
InChIKeyMDJXNPMQJXFRMO-UHFFFAOYSA-N
XLogP0.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-ethynyl-6-methoxy-2-methylpyrimidine?
The IUPAC name of 4-ethynyl-6-methoxy-2-methylpyrimidine (CID 122539188) is 4-ethynyl-6-methoxy-2-methylpyrimidine.
What is the SMILES notation for 4-ethynyl-6-methoxy-2-methylpyrimidine?
The canonical SMILES for 4-ethynyl-6-methoxy-2-methylpyrimidine is C#Cc1cc(OC)nc(C)n1.
What is the InChIKey of 4-ethynyl-6-methoxy-2-methylpyrimidine?
The InChIKey is MDJXNPMQJXFRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-4-7-5-8(11-3)10-6(2)9-7/h1,5H,2-3H3.
What are the key properties of 4-ethynyl-6-methoxy-2-methylpyrimidine?
4-ethynyl-6-methoxy-2-methylpyrimidine has a molecular weight of 148.16 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6-methoxy-2-methylpyrimidine is sourced from PubChem (CID 122539188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).