3-(3-methylbut-3-enyl)pyrimidin-4-one

C9H12N2O — CID 114447972

IUPAC3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cnccc1=O
InChIInChI=1S/C9H12N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7H,1,4,6H2,2H3
InChIKeyCOZCXJGTRKUCPE-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.21
Rot. Bonds3

About 3-(3-methylbut-3-enyl)pyrimidin-4-one

3-(3-methylbut-3-enyl)pyrimidin-4-one (PubChem CID 114447972) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-(3-methylbut-3-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbut-3-enyl)pyrimidin-4-one
PubChem CID114447972
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cnccc1=O
InChIInChI=1S/C9H12N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7H,1,4,6H2,2H3
InChIKeyCOZCXJGTRKUCPE-UHFFFAOYSA-N
XLogP1.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
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 3-(3-methylbut-3-enyl)pyrimidin-4-one?
The IUPAC name of 3-(3-methylbut-3-enyl)pyrimidin-4-one (CID 114447972) is 3-(3-methylbut-3-enyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbut-3-enyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbut-3-enyl)pyrimidin-4-one is C=C(C)CCn1cnccc1=O.
What is the InChIKey of 3-(3-methylbut-3-enyl)pyrimidin-4-one?
The InChIKey is COZCXJGTRKUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 3-(3-methylbut-3-enyl)pyrimidin-4-one?
3-(3-methylbut-3-enyl)pyrimidin-4-one has a molecular weight of 164.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enyl)pyrimidin-4-one is sourced from PubChem (CID 114447972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).