5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one

C12H10BrClN2O2 — CID 114675941

IUPAC5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
SMILESCc1cc(Cl)cc(C)c1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H10BrClN2O2/c1-6-3-8(14)4-7(2)10(6)18-12-9(13)11(17)15-5-16-12/h3-5H,1-2H3,(H,15,16,17)
InChIKeyLSOCMLJECGHGKY-UHFFFAOYSA-N
MW329.58 g/mol
LogP3.59
Rot. Bonds2

About 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one

5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one (PubChem CID 114675941) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
PubChem CID114675941
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Name5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one
SMILESCc1cc(Cl)cc(C)c1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H10BrClN2O2/c1-6-3-8(14)4-7(2)10(6)18-12-9(13)11(17)15-5-16-12/h3-5H,1-2H3,(H,15,16,17)
InChIKeyLSOCMLJECGHGKY-UHFFFAOYSA-N
XLogP3.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044
5-amino-4-[4-(aminomethyl)-2,6-dimethylphenoxy]-1H-pyrimidin-6-one
CID 114585960
5-bromo-4-(4-iodophenoxy)-1H-pyrimidin-6-one
CID 114574339
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
5-bromo-4-(2-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 114676052
5-bromo-2-(4-chloro-2,6-dimethylphenoxy)-3-(chloromethyl)pyridine
CID 63446614
3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile
CID 62685226
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one (CID 114675941) is 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one is Cc1cc(Cl)cc(C)c1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is LSOCMLJECGHGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c1-6-3-8(14)4-7(2)10(6)18-12-9(13)11(17)15-5-16-12/h3-5H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one?
5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 329.58 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-chloro-2,6-dimethylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).