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

C8H12BrN3O — CID 66309222

IUPAC5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one
SMILESCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-6-11-5-7(9)8(13)12(6)4-3-10-2/h5,10H,3-4H2,1-2H3
InChIKeyODOKUQIRYVNIBG-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.53
Rot. Bonds3

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

5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one (PubChem CID 66309222) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one
PubChem CID66309222
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one
SMILESCNCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-6-11-5-7(9)8(13)12(6)4-3-10-2/h5,10H,3-4H2,1-2H3
InChIKeyODOKUQIRYVNIBG-UHFFFAOYSA-N
XLogP0.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one (CID 66309222) is 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one is CNCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one?
The InChIKey is ODOKUQIRYVNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6-11-5-7(9)8(13)12(6)4-3-10-2/h5,10H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one has a molecular weight of 246.11 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).