3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one

C10H16IN3O — CID 66310146

IUPAC3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCNCCn1cncc(I)c1=O
InChIInChI=1S/C10H16IN3O/c1-2-3-4-12-5-6-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3
InChIKeyUPDFPKHEHZPVHC-UHFFFAOYSA-N
MW321.16 g/mol
LogP1.24
Rot. Bonds6

About 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one

3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66310146) has the molecular formula C10H16IN3O and a molecular weight of 321.16 g/mol. Its IUPAC name is 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66310146
Molecular FormulaC10H16IN3O
Molecular Weight321.16 g/mol
Exact Mass321.03
IUPAC Name3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCNCCn1cncc(I)c1=O
InChIInChI=1S/C10H16IN3O/c1-2-3-4-12-5-6-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3
InChIKeyUPDFPKHEHZPVHC-UHFFFAOYSA-N
XLogP1.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one (CID 66310146) is 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one is CCCCNCCn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is UPDFPKHEHZPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3O/c1-2-3-4-12-5-6-14-8-13-7-9(11)10(14)15/h7-8,12H,2-6H2,1H3.
What are the key properties of 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 321.16 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).