2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide

C12H9BrClN3O — CID 114111113

IUPAC2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H9BrClN3O/c13-11-2-1-8(14)5-10(11)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6H2,(H,16,18)
InChIKeyRFOXAEKPZLXACD-UHFFFAOYSA-N
MW326.58 g/mol
LogP2.82
Rot. Bonds3

About 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide

2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 114111113) has the molecular formula C12H9BrClN3O and a molecular weight of 326.58 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID114111113
Molecular FormulaC12H9BrClN3O
Molecular Weight326.58 g/mol
Exact Mass324.96
IUPAC Name2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H9BrClN3O/c13-11-2-1-8(14)5-10(11)12(18)16-6-9-3-4-15-7-17-9/h1-5,7H,6H2,(H,16,18)
InChIKeyRFOXAEKPZLXACD-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111114
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
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
2-chloro-6-methyl-N-(pyrimidin-4-ylmethyl)pyridine-4-carboxamide
CID 114110725
2-bromo-N-(3-bromo-4-pyridinyl)-5-chlorobenzamide
CID 103871194
2-bromo-N-(6-bromohexyl)-5-chlorobenzamide
CID 114026635
2-bromo-5-chloro-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625413
2-chloro-N-methyl-5-(pyrimidin-4-ylmethylamino)benzamide
CID 55109869
2-bromo-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 103611566
(3S)-3-(3-chlorophenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
CID 25301507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide (CID 114111113) is 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide is O=C(NCc1ccncn1)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is RFOXAEKPZLXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O/c13-11-2-1-8(14)5-10(11)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-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide?
2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 326.58 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 114111113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).