5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one

C9H12Br2N2O — CID 66307862

IUPAC5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
SMILESCC(C)(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-9(2,4-10)5-13-6-12-3-7(11)8(13)14/h3,6H,4-5H2,1-2H3
InChIKeyRNRPJFCRKLFMKM-UHFFFAOYSA-N
MW324.02 g/mol
LogP2.43
Rot. Bonds3

About 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one

5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one (PubChem CID 66307862) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
PubChem CID66307862
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one
SMILESCC(C)(CBr)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H12Br2N2O/c1-9(2,4-10)5-13-6-12-3-7(11)8(13)14/h3,6H,4-5H2,1-2H3
InChIKeyRNRPJFCRKLFMKM-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-(3-fluoropropyl)pyrimidin-4-one
CID 81113542
5-Bromo-3-(3-fluorobutyl)pyrimidin-4-one
CID 130834379
5-Bromo-3-(2-(dimethylamino)ethyl)pyrimidin-4(3H)-one
CID 57584103
5-Bromo-3-propylpyrimidin-4-one
CID 66307883
5-Bromo-3-(cyclopropylmethyl)pyrimidin-4-one
CID 66308511
5-Bromo-3-(2-methylpropyl)pyrimidin-4-one
CID 66310188
5-Bromo-3-ethyl-4(3h)-pyrimidinone
CID 66311055
5-Bromo-3-propan-2-ylpyrimidin-4-one
CID 166981741
5-Bromo-3-(1-methylcyclopropyl)pyrimidin-4-one
CID 166981743
5-Bromo-3-[(1-methylcyclopropyl)methyl]pyrimidin-4-one
CID 166981747
5-bromo-3-[(2R)-butan-2-yl]pyrimidin-4-one
CID 166981876
5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
CID 170654504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one (CID 66307862) is 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one is CC(C)(CBr)Cn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
The InChIKey is RNRPJFCRKLFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c1-9(2,4-10)5-13-6-12-3-7(11)8(13)14/h3,6H,4-5H2,1-2H3.
What are the key properties of 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one?
5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one has a molecular weight of 324.02 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-bromo-2,2-dimethylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66307862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).