1-pyrimidin-5-ylbut-3-en-1-amine

C8H11N3 — CID 55296439

IUPAC1-pyrimidin-5-ylbut-3-en-1-amine
SMILESC=CCC(N)c1cncnc1
InChIInChI=1S/C8H11N3/c1-2-3-8(9)7-4-10-6-11-5-7/h2,4-6,8H,1,3,9H2
InChIKeyKGAQSVWSORHZLA-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.05
Rot. Bonds3

About 1-pyrimidin-5-ylbut-3-en-1-amine

1-pyrimidin-5-ylbut-3-en-1-amine (PubChem CID 55296439) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-pyrimidin-5-ylbut-3-en-1-amine.

Molecular Properties

Compound Name1-pyrimidin-5-ylbut-3-en-1-amine
PubChem CID55296439
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-pyrimidin-5-ylbut-3-en-1-amine
SMILESC=CCC(N)c1cncnc1
InChIInChI=1S/C8H11N3/c1-2-3-8(9)7-4-10-6-11-5-7/h2,4-6,8H,1,3,9H2
InChIKeyKGAQSVWSORHZLA-UHFFFAOYSA-N
XLogP1.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-ylbut-3-en-1-amine?
The IUPAC name of 1-pyrimidin-5-ylbut-3-en-1-amine (CID 55296439) is 1-pyrimidin-5-ylbut-3-en-1-amine.
What is the SMILES notation for 1-pyrimidin-5-ylbut-3-en-1-amine?
The canonical SMILES for 1-pyrimidin-5-ylbut-3-en-1-amine is C=CCC(N)c1cncnc1.
What is the InChIKey of 1-pyrimidin-5-ylbut-3-en-1-amine?
The InChIKey is KGAQSVWSORHZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-3-8(9)7-4-10-6-11-5-7/h2,4-6,8H,1,3,9H2.
What are the key properties of 1-pyrimidin-5-ylbut-3-en-1-amine?
1-pyrimidin-5-ylbut-3-en-1-amine has a molecular weight of 149.20 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-ylbut-3-en-1-amine is sourced from PubChem (CID 55296439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).