5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one

C9H13IN2O — CID 66313935

IUPAC5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one
SMILESCCC(CC)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C9H13IN2O/c1-3-6(4-2)8-11-5-7(10)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyOGJWJFLJYKLBOH-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.28
Rot. Bonds3

About 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one

5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one (PubChem CID 66313935) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one
PubChem CID66313935
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one
SMILESCCC(CC)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C9H13IN2O/c1-3-6(4-2)8-11-5-7(10)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyOGJWJFLJYKLBOH-UHFFFAOYSA-N
XLogP2.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.28
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 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one (CID 66313935) is 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one is CCC(CC)c1ncc(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one?
The InChIKey is OGJWJFLJYKLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-3-6(4-2)8-11-5-7(10)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one?
5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one has a molecular weight of 292.12 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-pentan-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 66313935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).