4-(2-cyclopropylethynyl)-6-ethylpyrimidine

C11H12N2 — CID 122242606

IUPAC4-(2-cyclopropylethynyl)-6-ethylpyrimidine
SMILESCCc1cc(C#CC2CC2)ncn1
InChIInChI=1S/C11H12N2/c1-2-10-7-11(13-8-12-10)6-5-9-3-4-9/h7-9H,2-4H2,1H3
InChIKeyUJWIFEXHFDGCNQ-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.80
Rot. Bonds1

About 4-(2-cyclopropylethynyl)-6-ethylpyrimidine

4-(2-cyclopropylethynyl)-6-ethylpyrimidine (PubChem CID 122242606) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-6-ethylpyrimidine.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-6-ethylpyrimidine
PubChem CID122242606
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(2-cyclopropylethynyl)-6-ethylpyrimidine
SMILESCCc1cc(C#CC2CC2)ncn1
InChIInChI=1S/C11H12N2/c1-2-10-7-11(13-8-12-10)6-5-9-3-4-9/h7-9H,2-4H2,1H3
InChIKeyUJWIFEXHFDGCNQ-UHFFFAOYSA-N
XLogP1.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-cyclopropylethynyl)-6-ethylpyrimidine?
The IUPAC name of 4-(2-cyclopropylethynyl)-6-ethylpyrimidine (CID 122242606) is 4-(2-cyclopropylethynyl)-6-ethylpyrimidine.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-6-ethylpyrimidine?
The canonical SMILES for 4-(2-cyclopropylethynyl)-6-ethylpyrimidine is CCc1cc(C#CC2CC2)ncn1.
What is the InChIKey of 4-(2-cyclopropylethynyl)-6-ethylpyrimidine?
The InChIKey is UJWIFEXHFDGCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-10-7-11(13-8-12-10)6-5-9-3-4-9/h7-9H,2-4H2,1H3.
What are the key properties of 4-(2-cyclopropylethynyl)-6-ethylpyrimidine?
4-(2-cyclopropylethynyl)-6-ethylpyrimidine has a molecular weight of 172.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-6-ethylpyrimidine is sourced from PubChem (CID 122242606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).