3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one

C8H11N3O — CID 66046100

IUPAC3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one
SMILESNC/C=C/Cn1cnccc1=O
InChIInChI=1S/C8H11N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6,9H2/b2-1+
InChIKeyYLDVEEGSCHLQCI-OWOJBTEDSA-N
MW165.20 g/mol
LogP-0.24
Rot. Bonds3

About 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one

3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one (PubChem CID 66046100) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one
PubChem CID66046100
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one
SMILESNC/C=C/Cn1cnccc1=O
InChIInChI=1S/C8H11N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6,9H2/b2-1+
InChIKeyYLDVEEGSCHLQCI-OWOJBTEDSA-N
XLogP-0.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one?
The IUPAC name of 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one (CID 66046100) is 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one is NC/C=C/Cn1cnccc1=O.
What is the InChIKey of 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one?
The InChIKey is YLDVEEGSCHLQCI-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11N3O/c9-4-1-2-6-11-7-10-5-3-8(11)12/h1-3,5,7H,4,6,9H2/b2-1+.
What are the key properties of 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one?
3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one has a molecular weight of 165.20 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-aminobut-2-enyl]pyrimidin-4-one is sourced from PubChem (CID 66046100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).