3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide

C13H12BrN3O — CID 91813323

IUPAC3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
SMILESO=C(NCCc1cncnc1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O/c14-12-3-1-2-11(6-12)13(18)17-5-4-10-7-15-9-16-8-10/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyIUHSBNJYMFSZCJ-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.21
Rot. Bonds4

About 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide

3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide (PubChem CID 91813323) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
PubChem CID91813323
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
SMILESO=C(NCCc1cncnc1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O/c14-12-3-1-2-11(6-12)13(18)17-5-4-10-7-15-9-16-8-10/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyIUHSBNJYMFSZCJ-UHFFFAOYSA-N
XLogP2.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
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3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
4-bromo-3-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 67386076
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide?
The IUPAC name of 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide (CID 91813323) is 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide is O=C(NCCc1cncnc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide?
The InChIKey is IUHSBNJYMFSZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-12-3-1-2-11(6-12)13(18)17-5-4-10-7-15-9-16-8-10/h1-3,6-9H,4-5H2,(H,17,18).
What are the key properties of 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide?
3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide has a molecular weight of 306.16 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide is sourced from PubChem (CID 91813323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).