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

C11H18BrN3O2 — CID 66309639

IUPAC5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCOCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-3-17-7-5-13-4-6-15-8-14-9(2)10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyXEMGODDICVVZNU-UHFFFAOYSA-N
MW304.19 g/mol
LogP0.94
Rot. Bonds7

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

5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66309639) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66309639
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCOCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O2/c1-3-17-7-5-13-4-6-15-8-14-9(2)10(12)11(15)16/h8,13H,3-7H2,1-2H3
InChIKeyXEMGODDICVVZNU-UHFFFAOYSA-N
XLogP0.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 50.94
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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Related Compounds

3-[2-(1-Methoxypropan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
CID 62563257
3-[2-(2-Ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one
CID 62564460
3-[2-(2-Butoxyethylamino)ethyl]-6-methylpyrimidin-4-one
CID 62564616
3-[2-(2-Methoxyethylamino)ethyl]-6-methylpyrimidin-4-one
CID 62564623
5-Bromo-3-[3-(2-methoxyethylamino)propyl]-6-methylpyrimidin-4-one
CID 66307945
5-Bromo-3-[2-(2-methoxyethylamino)ethyl]-6-methylpyrimidin-4-one
CID 66307947
5-Bromo-3-[2-(2-methoxyethylamino)ethyl]pyrimidin-4-one
CID 66308102
5-Bromo-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 66308117
5-Bromo-3-(2-ethoxyethyl)-6-methylpyrimidin-4-one
CID 66308127
5-Bromo-3-(2-methoxyethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66308137
5-Bromo-6-methyl-3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
CID 66308361
5-Bromo-3-[2-(2-butoxyethylamino)ethyl]-6-methylpyrimidin-4-one
CID 66308364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one (CID 66309639) is 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one is CCOCCNCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is XEMGODDICVVZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-3-17-7-5-13-4-6-15-8-14-9(2)10(12)11(15)16/h8,13H,3-7H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 304.19 g/mol, XLogP of 0.94, 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-(2-ethoxyethylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).