3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one

C9H14IN3O — CID 66309298

IUPAC3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one
SMILESCCNCCCn1cncc(I)c1=O
InChIInChI=1S/C9H14IN3O/c1-2-11-4-3-5-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyXGSZTAOLCGKCHE-UHFFFAOYSA-N
MW307.13 g/mol
LogP0.85
Rot. Bonds5

About 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one

3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one (PubChem CID 66309298) has the molecular formula C9H14IN3O and a molecular weight of 307.13 g/mol. Its IUPAC name is 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one
PubChem CID66309298
Molecular FormulaC9H14IN3O
Molecular Weight307.13 g/mol
Exact Mass307.02
IUPAC Name3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one
SMILESCCNCCCn1cncc(I)c1=O
InChIInChI=1S/C9H14IN3O/c1-2-11-4-3-5-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3
InChIKeyXGSZTAOLCGKCHE-UHFFFAOYSA-N
XLogP0.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 50.85
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-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one (CID 66309298) is 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one is CCNCCCn1cncc(I)c1=O.
What is the InChIKey of 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one?
The InChIKey is XGSZTAOLCGKCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O/c1-2-11-4-3-5-13-7-12-6-8(10)9(13)14/h6-7,11H,2-5H2,1H3.
What are the key properties of 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one?
3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one has a molecular weight of 307.13 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).