5-iodo-3-nonylpyrimidin-4-one

C13H21IN2O — CID 66310552

IUPAC5-iodo-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1cncc(I)c1=O
InChIInChI=1S/C13H21IN2O/c1-2-3-4-5-6-7-8-9-16-11-15-10-12(14)13(16)17/h10-11H,2-9H2,1H3
InChIKeyMFNSUDAMNGKBCK-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.60
Rot. Bonds8

About 5-iodo-3-nonylpyrimidin-4-one

5-iodo-3-nonylpyrimidin-4-one (PubChem CID 66310552) has the molecular formula C13H21IN2O and a molecular weight of 348.23 g/mol. Its IUPAC name is 5-iodo-3-nonylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-nonylpyrimidin-4-one
PubChem CID66310552
Molecular FormulaC13H21IN2O
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name5-iodo-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1cncc(I)c1=O
InChIInChI=1S/C13H21IN2O/c1-2-3-4-5-6-7-8-9-16-11-15-10-12(14)13(16)17/h10-11H,2-9H2,1H3
InChIKeyMFNSUDAMNGKBCK-UHFFFAOYSA-N
XLogP3.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-nonylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-nonylpyrimidin-4-one (CID 66310552) is 5-iodo-3-nonylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-nonylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-nonylpyrimidin-4-one is CCCCCCCCCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-nonylpyrimidin-4-one?
The InChIKey is MFNSUDAMNGKBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O/c1-2-3-4-5-6-7-8-9-16-11-15-10-12(14)13(16)17/h10-11H,2-9H2,1H3.
What are the key properties of 5-iodo-3-nonylpyrimidin-4-one?
5-iodo-3-nonylpyrimidin-4-one has a molecular weight of 348.23 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-nonylpyrimidin-4-one is sourced from PubChem (CID 66310552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).