3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one

C9H13BrN2O — CID 131021244

IUPAC3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CCCBr)c(=O)c1C
InChIInChI=1S/C9H13BrN2O/c1-7-8(2)11-6-12(9(7)13)5-3-4-10/h6H,3-5H2,1-2H3
InChIKeyMMWOORMQPKRQID-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.65
Rot. Bonds3

About 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one

3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one (PubChem CID 131021244) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one
PubChem CID131021244
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CCCBr)c(=O)c1C
InChIInChI=1S/C9H13BrN2O/c1-7-8(2)11-6-12(9(7)13)5-3-4-10/h6H,3-5H2,1-2H3
InChIKeyMMWOORMQPKRQID-UHFFFAOYSA-N
XLogP1.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one (CID 131021244) is 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one is Cc1ncn(CCCBr)c(=O)c1C.
What is the InChIKey of 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one?
The InChIKey is MMWOORMQPKRQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-7-8(2)11-6-12(9(7)13)5-3-4-10/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one?
3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 131021244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).