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

C12H20IN3O2 — CID 66308041

IUPAC3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCOCCNCCn1cncc(I)c1=O
InChIInChI=1S/C12H20IN3O2/c1-2-3-7-18-8-5-14-4-6-16-10-15-9-11(13)12(16)17/h9-10,14H,2-8H2,1H3
InChIKeyXPAQNYFFDMKFKR-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.25
Rot. Bonds9

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

3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66308041) has the molecular formula C12H20IN3O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one
PubChem CID66308041
Molecular FormulaC12H20IN3O2
Molecular Weight365.22 g/mol
Exact Mass365.06
IUPAC Name3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one
SMILESCCCCOCCNCCn1cncc(I)c1=O
InChIInChI=1S/C12H20IN3O2/c1-2-3-7-18-8-5-14-4-6-16-10-15-9-11(13)12(16)17/h9-10,14H,2-8H2,1H3
InChIKeyXPAQNYFFDMKFKR-UHFFFAOYSA-N
XLogP1.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one (CID 66308041) is 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one is CCCCOCCNCCn1cncc(I)c1=O.
What is the InChIKey of 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is XPAQNYFFDMKFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O2/c1-2-3-7-18-8-5-14-4-6-16-10-15-9-11(13)12(16)17/h9-10,14H,2-8H2,1H3.
What are the key properties of 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one?
3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 365.22 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butoxyethylamino)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).