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

C13H23BrN4O — CID 66310912

IUPAC5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3
InChIKeySTPRRJWEEWIIOA-UHFFFAOYSA-N
MW331.26 g/mol
LogP1.25
Rot. Bonds8

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

5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one (PubChem CID 66310912) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
PubChem CID66310912
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one
SMILESCCN(CC)CCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3
InChIKeySTPRRJWEEWIIOA-UHFFFAOYSA-N
XLogP1.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 51.25
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-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one (CID 66310912) is 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one is CCN(CC)CCNCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
The InChIKey is STPRRJWEEWIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-17(5-2)8-6-15-7-9-18-10-16-11(3)12(14)13(18)19/h10,15H,4-9H2,1-3H3.
What are the key properties of 5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-[2-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 331.26 g/mol, XLogP of 1.25, 8 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-(diethylamino)ethylamino]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).