4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine

C9H11N3O — CID 130533852

IUPAC4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine
SMILESCOc1ncc(C#CCCN)cn1
InChIInChI=1S/C9H11N3O/c1-13-9-11-6-8(7-12-9)4-2-3-5-10/h6-7H,3,5,10H2,1H3
InChIKeyOYZLFXTWFCCSKI-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.19
Rot. Bonds2

About 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine

4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine (PubChem CID 130533852) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine
PubChem CID130533852
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine
SMILESCOc1ncc(C#CCCN)cn1
InChIInChI=1S/C9H11N3O/c1-13-9-11-6-8(7-12-9)4-2-3-5-10/h6-7H,3,5,10H2,1H3
InChIKeyOYZLFXTWFCCSKI-UHFFFAOYSA-N
XLogP0.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.19
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 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine?
The IUPAC name of 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine (CID 130533852) is 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine.
What is the SMILES notation for 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine?
The canonical SMILES for 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine is COc1ncc(C#CCCN)cn1.
What is the InChIKey of 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine?
The InChIKey is OYZLFXTWFCCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-13-9-11-6-8(7-12-9)4-2-3-5-10/h6-7H,3,5,10H2,1H3.
What are the key properties of 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine?
4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine has a molecular weight of 177.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine is sourced from PubChem (CID 130533852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).