4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide

C13H12BrN3O — CID 705612

IUPAC4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O/c1-8-7-9(2)16-13(15-8)17-12(18)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyXETMMFGTFSSYLZ-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.11
Rot. Bonds2

About 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide

4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide (PubChem CID 705612) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide
PubChem CID705612
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O/c1-8-7-9(2)16-13(15-8)17-12(18)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,15,16,17,18)
InChIKeyXETMMFGTFSSYLZ-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide (CID 705612) is 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide is Cc1cc(C)nc(NC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide?
The InChIKey is XETMMFGTFSSYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8-7-9(2)16-13(15-8)17-12(18)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,15,16,17,18).
What are the key properties of 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide?
4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide has a molecular weight of 306.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,6-dimethylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 705612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).