5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one

C9H14BrN3O — CID 66310859

IUPAC5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCC(C)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O/c1-7(3-11-2)5-13-6-12-4-8(10)9(13)14/h4,6-7,11H,3,5H2,1-2H3
InChIKeyLFUZVZXCWZHOFS-UHFFFAOYSA-N
MW260.13 g/mol
LogP0.86
Rot. Bonds4

About 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one

5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one (PubChem CID 66310859) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one
PubChem CID66310859
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCC(C)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H14BrN3O/c1-7(3-11-2)5-13-6-12-4-8(10)9(13)14/h4,6-7,11H,3,5H2,1-2H3
InChIKeyLFUZVZXCWZHOFS-UHFFFAOYSA-N
XLogP0.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one (CID 66310859) is 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one is CNCC(C)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one?
The InChIKey is LFUZVZXCWZHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-7(3-11-2)5-13-6-12-4-8(10)9(13)14/h4,6-7,11H,3,5H2,1-2H3.
What are the key properties of 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one?
5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one has a molecular weight of 260.13 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-methyl-3-(methylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 66310859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).