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

C9H11IN2O — CID 114476424

IUPAC5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O/c1-7(2)3-4-12-6-11-5-8(10)9(12)13/h5-6H,1,3-4H2,2H3
InChIKeyOTEFKECDYVKZDB-UHFFFAOYSA-N
MW290.10 g/mol
LogP1.81
Rot. Bonds3

About 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one

5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one (PubChem CID 114476424) has the molecular formula C9H11IN2O and a molecular weight of 290.10 g/mol. Its IUPAC name is 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one
PubChem CID114476424
Molecular FormulaC9H11IN2O
Molecular Weight290.10 g/mol
Exact Mass289.99
IUPAC Name5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one
SMILESC=C(C)CCn1cncc(I)c1=O
InChIInChI=1S/C9H11IN2O/c1-7(2)3-4-12-6-11-5-8(10)9(12)13/h5-6H,1,3-4H2,2H3
InChIKeyOTEFKECDYVKZDB-UHFFFAOYSA-N
XLogP1.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114447977
potassium trifluoro-[(5-iodo-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66308247
3-[2-(diethylamino)ethyl]-5-iodopyrimidin-4-one
CID 66309055
3-(2-ethoxyethyl)-5-iodopyrimidin-4-one
CID 66309062
3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114447972
5-(5-iodo-6-oxopyrimidin-1-yl)pentanehydrazide
CID 66310802
3-(2-imidazol-1-ylethyl)-5-iodopyrimidin-4-one
CID 66310129
3-(5-chloro-3-methylpentyl)-5-iodopyrimidin-4-one
CID 66310544
3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
CID 113384371
5-iodo-3-[2-(2-oxo-1-pyridinyl)ethyl]pyrimidin-4-one
CID 82907417
5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66310786
5-iodo-3-(2-pyridin-3-ylethyl)pyrimidin-4-one
CID 66310563

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one (CID 114476424) is 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one is C=C(C)CCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one?
The InChIKey is OTEFKECDYVKZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O/c1-7(2)3-4-12-6-11-5-8(10)9(12)13/h5-6H,1,3-4H2,2H3.
What are the key properties of 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one?
5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one has a molecular weight of 290.10 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methylbut-3-enyl)pyrimidin-4-one is sourced from PubChem (CID 114476424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).