5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one

C11H13BrN2O — CID 104808293

IUPAC5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one
SMILESCC#CCCn1c(C)c(Br)c(C)nc1=O
InChIInChI=1S/C11H13BrN2O/c1-4-5-6-7-14-9(3)10(12)8(2)13-11(14)15/h6-7H2,1-3H3
InChIKeyYSCNDRWYDLHTIY-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.04
Rot. Bonds2

About 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one

5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one (PubChem CID 104808293) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one
PubChem CID104808293
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one
SMILESCC#CCCn1c(C)c(Br)c(C)nc1=O
InChIInChI=1S/C11H13BrN2O/c1-4-5-6-7-14-9(3)10(12)8(2)13-11(14)15/h6-7H2,1-3H3
InChIKeyYSCNDRWYDLHTIY-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-(3-fluoropropyl)-4,6-dimethylpyrimidin-2-one
CID 81699101
5-Bromo-4,6-dimethyl-1-(2,2,2-trifluoroethyl)pyrimidin-2-one
CID 81699497
5-Bromo-4,6-dimethyl-1-(3,3,3-trifluoropropyl)pyrimidin-2-one
CID 81699977
5-Bromo-1-(2,2-difluoroethyl)-4,6-dimethylpyrimidin-2-one
CID 81700256
5-Bromo-1-(2-fluoroethyl)-4,6-dimethylpyrimidin-2-one
CID 81700332
5-Bromo-4,6-dimethyl-1-(4,4,4-trifluorobutyl)pyrimidin-2-one
CID 115517834
1-(3-Bromopropyl)-4,6-dimethylpyrimidin-2-one
CID 43135368
1-(4-Aminobutyl)-5-bromo-4,6-dimethylpyrimidin-2-one
CID 81691042
5-Bromo-1-(3-chloropropyl)-4,6-dimethylpyrimidin-2-one
CID 81692739
1-(3-Aminopropyl)-5-bromo-4,6-dimethylpyrimidin-2-one
CID 81693034
5-Bromo-1-(3-bromo-2-methylpropyl)-4,6-dimethylpyrimidin-2-one
CID 81693307
5-Bromo-1-(2-bromoethyl)-4,6-dimethylpyrimidin-2-one
CID 81693577

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one?
The IUPAC name of 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one (CID 104808293) is 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one.
What is the SMILES notation for 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one?
The canonical SMILES for 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one is CC#CCCn1c(C)c(Br)c(C)nc1=O.
What is the InChIKey of 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one?
The InChIKey is YSCNDRWYDLHTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-4-5-6-7-14-9(3)10(12)8(2)13-11(14)15/h6-7H2,1-3H3.
What are the key properties of 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one?
5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one has a molecular weight of 269.14 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethyl-1-pent-3-ynylpyrimidin-2-one is sourced from PubChem (CID 104808293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).