6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine

C13H19N3O — CID 106795289

IUPAC6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine
SMILESC#CC(C)Oc1cc(NCC)nc(C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-6-10(5)17-12-8-11(14-7-2)15-13(16-12)9(3)4/h1,8-10H,7H2,2-5H3,(H,14,15,16)
InChIKeyCMBJMBOXLPHRGG-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds5

About 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine

6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 106795289) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID106795289
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine
SMILESC#CC(C)Oc1cc(NCC)nc(C(C)C)n1
InChIInChI=1S/C13H19N3O/c1-6-10(5)17-12-8-11(14-7-2)15-13(16-12)9(3)4/h1,8-10H,7H2,2-5H3,(H,14,15,16)
InChIKeyCMBJMBOXLPHRGG-UHFFFAOYSA-N
XLogP2.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine (CID 106795289) is 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine is C#CC(C)Oc1cc(NCC)nc(C(C)C)n1.
What is the InChIKey of 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is CMBJMBOXLPHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-6-10(5)17-12-8-11(14-7-2)15-13(16-12)9(3)4/h1,8-10H,7H2,2-5H3,(H,14,15,16).
What are the key properties of 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine?
6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 233.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106795289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).