3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one

C10H15N3O — CID 77110554

IUPAC3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC=CCN)c(C)n1
InChIInChI=1S/C10H15N3O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6,11H2,1-2H3
InChIKeyDOTXQOYQHNLDMQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.38
Rot. Bonds3

About 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one

3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 77110554) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one
PubChem CID77110554
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC=CCN)c(C)n1
InChIInChI=1S/C10H15N3O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6,11H2,1-2H3
InChIKeyDOTXQOYQHNLDMQ-UHFFFAOYSA-N
XLogP0.38
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.38
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-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one (CID 77110554) is 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC=CCN)c(C)n1.
What is the InChIKey of 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is DOTXQOYQHNLDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8-7-10(14)13(9(2)12-8)6-4-3-5-11/h3-4,7H,5-6,11H2,1-2H3.
What are the key properties of 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one?
3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 193.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-2-enyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 77110554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).