4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one

C12H9BrF2N2O — CID 136965576

IUPAC4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2c(F)ccc(Br)c2F)c(C)c(=O)[nH]1
InChIInChI=1S/C12H9BrF2N2O/c1-5-11(16-6(2)17-12(5)18)9-8(14)4-3-7(13)10(9)15/h3-4H,1-2H3,(H,16,17,18)
InChIKeyIJYCHYCJIBSXFD-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.09
Rot. Bonds1

About 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one

4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136965576) has the molecular formula C12H9BrF2N2O and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136965576
Molecular FormulaC12H9BrF2N2O
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2c(F)ccc(Br)c2F)c(C)c(=O)[nH]1
InChIInChI=1S/C12H9BrF2N2O/c1-5-11(16-6(2)17-12(5)18)9-8(14)4-3-7(13)10(9)15/h3-4H,1-2H3,(H,16,17,18)
InChIKeyIJYCHYCJIBSXFD-UHFFFAOYSA-N
XLogP3.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 135549350
4-(5-fluoro-3-pyridinyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136692266
4-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136769843
6-(3-bromo-2,6-difluorophenyl)-5-methyl-2-propylpyrimidin-4-amine
CID 106943797
4-(3-bromo-2-fluorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136980800
4-(3-bromo-2,6-difluorophenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136767104
2,5-dimethyl-4-(2-methylthiophen-3-yl)-1H-pyrimidin-6-one
CID 136770430
4-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136955503
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
8-bromo-6-chloro-2-methyl-3H-quinazolin-4-one
CID 136799212
2,5-dimethyl-4-(4-propan-2-ylphenyl)-1H-pyrimidin-6-one
CID 136955548
2,5-dimethyl-4-naphthalen-1-yl-1H-pyrimidin-6-one
CID 136691790

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one (CID 136965576) is 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2c(F)ccc(Br)c2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is IJYCHYCJIBSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O/c1-5-11(16-6(2)17-12(5)18)9-8(14)4-3-7(13)10(9)15/h3-4H,1-2H3,(H,16,17,18).
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one?
4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 315.12 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-2,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136965576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).