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

C12H21BrN4O — CID 66309044

IUPAC5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCCCN(C)C
InChIInChI=1S/C12H21BrN4O/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
InChIKeyZPUQFVBOQOROJU-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.86
Rot. Bonds7

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

5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one (PubChem CID 66309044) has the molecular formula C12H21BrN4O and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one
PubChem CID66309044
Molecular FormulaC12H21BrN4O
Molecular Weight317.23 g/mol
Exact Mass316.09
IUPAC Name5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCCCN(C)C
InChIInChI=1S/C12H21BrN4O/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
InChIKeyZPUQFVBOQOROJU-UHFFFAOYSA-N
XLogP0.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one (CID 66309044) is 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNCCCN(C)C.
What is the InChIKey of 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one?
The InChIKey is ZPUQFVBOQOROJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O/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 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one has a molecular weight of 317.23 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).