2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine

C11H12N2O — CID 122539032

IUPAC2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine
SMILESC#Cc1cc(OC)nc(/C=C/CC)n1
InChIInChI=1S/C11H12N2O/c1-4-6-7-10-12-9(5-2)8-11(13-10)14-3/h2,6-8H,4H2,1,3H3/b7-6+
InChIKeyPLSCZEGUBDSAGA-VOTSOKGWSA-N
MW188.23 g/mol
LogP1.89
Rot. Bonds3

About 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine

2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine (PubChem CID 122539032) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine
PubChem CID122539032
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine
SMILESC#Cc1cc(OC)nc(/C=C/CC)n1
InChIInChI=1S/C11H12N2O/c1-4-6-7-10-12-9(5-2)8-11(13-10)14-3/h2,6-8H,4H2,1,3H3/b7-6+
InChIKeyPLSCZEGUBDSAGA-VOTSOKGWSA-N
XLogP1.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethoxy-6-methylpyrimidine
CID 269820
4-Methoxy-6-methylpyrimidin-2-amine
CID 587236
4-Methoxy-6-methylpyrimidine
CID 11959085
2,4-Diethoxy-6-methylpyrimidine
CID 260112
2-Chloro-4-methoxy-6-methylpyrimidine
CID 12490571
4-Methoxy-2,6-dimethylpyrimidine
CID 12387338
US10358435, Example 1
CID 122539185
N,N-diethyl-4-methoxy-6-methylpyrimidin-2-amine
CID 13789821
4-(Difluoromethoxy)-6-methylpyrimidin-2-amine
CID 2817390
2-(Chloromethyl)-4-methoxy-6-methylpyrimidine
CID 13165317
Ethyl(4-methoxy-6-methylpyrimidin-2-yl)cyanamide
CID 6457592
2,4-Dimethyl-6-ethoxypyrimidine
CID 12318269

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine?
The IUPAC name of 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine (CID 122539032) is 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine.
What is the SMILES notation for 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine?
The canonical SMILES for 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine is C#Cc1cc(OC)nc(/C=C/CC)n1.
What is the InChIKey of 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine?
The InChIKey is PLSCZEGUBDSAGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12N2O/c1-4-6-7-10-12-9(5-2)8-11(13-10)14-3/h2,6-8H,4H2,1,3H3/b7-6+.
What are the key properties of 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine?
2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine has a molecular weight of 188.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-4-ethynyl-6-methoxypyrimidine is sourced from PubChem (CID 122539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).