4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine

C11H13ClN2O2 — CID 106794787

IUPAC4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine
SMILESC#CC(C)Oc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C11H13ClN2O2/c1-4-8(3)16-11-6-9(12)13-10(14-11)7-15-5-2/h1,6,8H,5,7H2,2-3H3
InChIKeyFGZGXHBOXAQLFA-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.07
Rot. Bonds5

About 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine

4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine (PubChem CID 106794787) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine
PubChem CID106794787
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine
SMILESC#CC(C)Oc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C11H13ClN2O2/c1-4-8(3)16-11-6-9(12)13-10(14-11)7-15-5-2/h1,6,8H,5,7H2,2-3H3
InChIKeyFGZGXHBOXAQLFA-UHFFFAOYSA-N
XLogP2.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.07
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 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine?
The IUPAC name of 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine (CID 106794787) is 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine.
What is the SMILES notation for 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine?
The canonical SMILES for 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine is C#CC(C)Oc1cc(Cl)nc(COCC)n1.
What is the InChIKey of 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine?
The InChIKey is FGZGXHBOXAQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-4-8(3)16-11-6-9(12)13-10(14-11)7-15-5-2/h1,6,8H,5,7H2,2-3H3.
What are the key properties of 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine?
4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine has a molecular weight of 240.69 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine is sourced from PubChem (CID 106794787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).