N-but-3-yn-2-ylpyrimidin-2-amine

C8H9N3 — CID 114382924

IUPACN-but-3-yn-2-ylpyrimidin-2-amine
SMILESC#CC(C)Nc1ncccn1
InChIInChI=1S/C8H9N3/c1-3-7(2)11-8-9-5-4-6-10-8/h1,4-7H,2H3,(H,9,10,11)
InChIKeySOYCLXSOUBESBW-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.91
Rot. Bonds2

About N-but-3-yn-2-ylpyrimidin-2-amine

N-but-3-yn-2-ylpyrimidin-2-amine (PubChem CID 114382924) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is N-but-3-yn-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-but-3-yn-2-ylpyrimidin-2-amine
PubChem CID114382924
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC NameN-but-3-yn-2-ylpyrimidin-2-amine
SMILESC#CC(C)Nc1ncccn1
InChIInChI=1S/C8H9N3/c1-3-7(2)11-8-9-5-4-6-10-8/h1,4-7H,2H3,(H,9,10,11)
InChIKeySOYCLXSOUBESBW-UHFFFAOYSA-N
XLogP0.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-but-3-yn-2-ylpyrimidin-2-amine?
The IUPAC name of N-but-3-yn-2-ylpyrimidin-2-amine (CID 114382924) is N-but-3-yn-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-but-3-yn-2-ylpyrimidin-2-amine?
The canonical SMILES for N-but-3-yn-2-ylpyrimidin-2-amine is C#CC(C)Nc1ncccn1.
What is the InChIKey of N-but-3-yn-2-ylpyrimidin-2-amine?
The InChIKey is SOYCLXSOUBESBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-3-7(2)11-8-9-5-4-6-10-8/h1,4-7H,2H3,(H,9,10,11).
What are the key properties of N-but-3-yn-2-ylpyrimidin-2-amine?
N-but-3-yn-2-ylpyrimidin-2-amine has a molecular weight of 147.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-ylpyrimidin-2-amine is sourced from PubChem (CID 114382924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).