2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide

C12H9Br2N3O — CID 114111114

IUPAC2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H9Br2N3O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6H2,(H,16,18)
InChIKeyZLKGZDBSTKOQMO-UHFFFAOYSA-N
MW371.03 g/mol
LogP2.93
Rot. Bonds3

About 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide

2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 114111114) has the molecular formula C12H9Br2N3O and a molecular weight of 371.03 g/mol. Its IUPAC name is 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID114111114
Molecular FormulaC12H9Br2N3O
Molecular Weight371.03 g/mol
Exact Mass368.91
IUPAC Name2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(Br)ccc1Br
InChIInChI=1S/C12H9Br2N3O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6H2,(H,16,18)
InChIKeyZLKGZDBSTKOQMO-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.03
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111113
2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111164
2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114110306
2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111115
N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromobenzamide
CID 114374315
2,5-dibromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 104919948
5-[[(2,5-dibromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 114368194
2,5-dibromo-N-(furan-2-ylmethyl)benzamide
CID 114369742
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593
2-bromo-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
CID 9414471
4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 77082981
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide (CID 114111114) is 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide is O=C(NCc1ccncn1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is ZLKGZDBSTKOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O/c13-8-1-2-11(14)10(5-8)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6H2,(H,16,18).
What are the key properties of 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide?
2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 371.03 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 114111114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).