5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one

C10H14BrClN2O — CID 114583462

IUPAC5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
SMILESCC(C)(C)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H14BrClN2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyITVFULOFIWVHIH-UHFFFAOYSA-N
MW293.59 g/mol
LogP3.10
Rot. Bonds2

About 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one

5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one (PubChem CID 114583462) has the molecular formula C10H14BrClN2O and a molecular weight of 293.59 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
PubChem CID114583462
Molecular FormulaC10H14BrClN2O
Molecular Weight293.59 g/mol
Exact Mass292.00
IUPAC Name5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
SMILESCC(C)(C)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H14BrClN2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyITVFULOFIWVHIH-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one (CID 114583462) is 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one is CC(C)(C)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
The InChIKey is ITVFULOFIWVHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN2O/c1-10(2,3)4-5-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3.
What are the key properties of 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one has a molecular weight of 293.59 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(3,3-dimethylbutyl)pyrimidin-4-one is sourced from PubChem (CID 114583462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).