3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one

C11H19IN4O — CID 66340245

IUPAC3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCCN(C)C)c(=O)c1I
InChIInChI=1S/C11H19IN4O/c1-9-10(12)11(17)16(8-14-9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyFPWJJBYTUUPNSL-UHFFFAOYSA-N
MW350.20 g/mol
LogP0.31
Rot. Bonds6

About 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one

3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66340245) 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-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66340245
Molecular FormulaC11H19IN4O
Molecular Weight350.20 g/mol
Exact Mass350.06
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCCN(C)C)c(=O)c1I
InChIInChI=1S/C11H19IN4O/c1-9-10(12)11(17)16(8-14-9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyFPWJJBYTUUPNSL-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'}

Analyze 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-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-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one (CID 66340245) is 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCNCCN(C)C)c(=O)c1I.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is FPWJJBYTUUPNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IN4O/c1-9-10(12)11(17)16(8-14-9)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-6-methylpyrimidin-4-one?
3-[2-[2-(dimethylamino)ethylamino]ethyl]-5-iodo-6-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-6-methylpyrimidin-4-one is sourced from PubChem (CID 66340245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).