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

C11H19BrN4O — CID 66309637

IUPAC5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCCN(C)C)c(=O)c1Br
InChIInChI=1S/C11H19BrN4O/c1-9-10(12)11(17)16(8-14-9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyVFSOTOLEUNONPH-UHFFFAOYSA-N
MW303.20 g/mol
LogP0.47
Rot. Bonds6

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

5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one (PubChem CID 66309637) has the molecular formula C11H19BrN4O and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
PubChem CID66309637
Molecular FormulaC11H19BrN4O
Molecular Weight303.20 g/mol
Exact Mass302.07
IUPAC Name5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCCN(C)C)c(=O)c1Br
InChIInChI=1S/C11H19BrN4O/c1-9-10(12)11(17)16(8-14-9)7-5-13-4-6-15(2)3/h8,13H,4-7H2,1-3H3
InChIKeyVFSOTOLEUNONPH-UHFFFAOYSA-N
XLogP0.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 50.47
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-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one (CID 66309637) is 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one is Cc1ncn(CCNCCN(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The InChIKey is VFSOTOLEUNONPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O/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 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 303.20 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).