2-butan-2-yl-5-iodo-1H-pyrimidin-6-one

C8H11IN2O — CID 66315337

IUPAC2-butan-2-yl-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C8H11IN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyFHXWYNWHWJVCNA-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.89
Rot. Bonds2

About 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one

2-butan-2-yl-5-iodo-1H-pyrimidin-6-one (PubChem CID 66315337) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-yl-5-iodo-1H-pyrimidin-6-one
PubChem CID66315337
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name2-butan-2-yl-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C8H11IN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12)
InChIKeyFHXWYNWHWJVCNA-UHFFFAOYSA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one (CID 66315337) is 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one is CCC(C)c1ncc(I)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FHXWYNWHWJVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-3-5(2)7-10-4-6(9)8(12)11-7/h4-5H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one?
2-butan-2-yl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 278.09 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66315337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).