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

C12H21IN4O — CID 66340071

IUPAC3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCCCN(C)C
InChIInChI=1S/C12H21IN4O/c1-10-15-9-11(13)12(18)17(10)8-6-14-5-4-7-16(2)3/h9,14H,4-8H2,1-3H3
InChIKeyLPIVSWIEPWUTQL-UHFFFAOYSA-N
MW364.23 g/mol
LogP0.70
Rot. Bonds7

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

3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340071) has the molecular formula C12H21IN4O and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340071
Molecular FormulaC12H21IN4O
Molecular Weight364.23 g/mol
Exact Mass364.08
IUPAC Name3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNCCCN(C)C
InChIInChI=1S/C12H21IN4O/c1-10-15-9-11(13)12(18)17(10)8-6-14-5-4-7-16(2)3/h9,14H,4-8H2,1-3H3
InChIKeyLPIVSWIEPWUTQL-UHFFFAOYSA-N
XLogP0.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 50.70
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-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340071) is 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNCCCN(C)C.
What is the InChIKey of 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is LPIVSWIEPWUTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN4O/c1-10-15-9-11(13)12(18)17(10)8-6-14-5-4-7-16(2)3/h9,14H,4-8H2,1-3H3.
What are the key properties of 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 364.23 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dimethylamino)propylamino]ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).