6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine

C12H17N3O — CID 106795584

IUPAC6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine
SMILESC#CCCOc1nc(CC)nc(NC)c1C
InChIInChI=1S/C12H17N3O/c1-5-7-8-16-12-9(3)11(13-4)14-10(6-2)15-12/h1H,6-8H2,2-4H3,(H,13,14,15)
InChIKeyLMTQOJCLGJMXPZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.79
Rot. Bonds5

About 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine

6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine (PubChem CID 106795584) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine
PubChem CID106795584
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine
SMILESC#CCCOc1nc(CC)nc(NC)c1C
InChIInChI=1S/C12H17N3O/c1-5-7-8-16-12-9(3)11(13-4)14-10(6-2)15-12/h1H,6-8H2,2-4H3,(H,13,14,15)
InChIKeyLMTQOJCLGJMXPZ-UHFFFAOYSA-N
XLogP1.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine (CID 106795584) is 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine is C#CCCOc1nc(CC)nc(NC)c1C.
What is the InChIKey of 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine?
The InChIKey is LMTQOJCLGJMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-5-7-8-16-12-9(3)11(13-4)14-10(6-2)15-12/h1H,6-8H2,2-4H3,(H,13,14,15).
What are the key properties of 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine?
6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine has a molecular weight of 219.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-ynoxy-2-ethyl-N,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 106795584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).