3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one

C11H19IN4O — CID 66340072

IUPAC3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCCN(C)C
InChIInChI=1S/C11H19IN4O/c1-9-14-8-10(12)11(17)16(9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyOFKBRSAMKVDSTL-UHFFFAOYSA-N
MW350.20 g/mol
LogP0.31
Rot. Bonds6

About 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340072) has the molecular formula C11H19IN4O and a molecular weight of 350.20 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340072
Molecular FormulaC11H19IN4O
Molecular Weight350.20 g/mol
Exact Mass350.06
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCCN(C)C
InChIInChI=1S/C11H19IN4O/c1-9-14-8-10(12)11(17)16(9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyOFKBRSAMKVDSTL-UHFFFAOYSA-N
XLogP0.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 50.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340072) is 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNCCN(C)C.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is OFKBRSAMKVDSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN4O/c1-9-14-8-10(12)11(17)16(9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 350.20 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).