1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one

C9H13BrN2O — CID 43135368

IUPAC1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCBr)c(=O)n1
InChIInChI=1S/C9H13BrN2O/c1-7-6-8(2)12(5-3-4-10)9(13)11-7/h6H,3-5H2,1-2H3
InChIKeyKXRBEGDALJKLQU-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.65
Rot. Bonds3

About 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one

1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 43135368) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID43135368
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCCBr)c(=O)n1
InChIInChI=1S/C9H13BrN2O/c1-7-6-8(2)12(5-3-4-10)9(13)11-7/h6H,3-5H2,1-2H3
InChIKeyKXRBEGDALJKLQU-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 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one (CID 43135368) is 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCCBr)c(=O)n1.
What is the InChIKey of 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is KXRBEGDALJKLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-7-6-8(2)12(5-3-4-10)9(13)11-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one?
1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-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 1-(3-bromopropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 43135368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).