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

C8H12BrN3O — CID 66310640

IUPAC5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCCCn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-10-3-2-4-12-6-11-5-7(9)8(12)13/h5-6,10H,2-4H2,1H3
InChIKeyAYZAHCHWSMIQSF-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.62
Rot. Bonds4

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

5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one (PubChem CID 66310640) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
PubChem CID66310640
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
SMILESCNCCCn1cncc(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-10-3-2-4-12-6-11-5-7(9)8(12)13/h5-6,10H,2-4H2,1H3
InChIKeyAYZAHCHWSMIQSF-UHFFFAOYSA-N
XLogP0.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(methylamino)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one (CID 66310640) is 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one is CNCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one?
The InChIKey is AYZAHCHWSMIQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-10-3-2-4-12-6-11-5-7(9)8(12)13/h5-6,10H,2-4H2,1H3.
What are the key properties of 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one?
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one has a molecular weight of 246.11 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 66310640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).