N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

C17H17BrN6O — CID 121413993

IUPACN-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ncc(Br)cn1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C17H17BrN6O/c1-2-23(10-7-16-19-11-13(18)12-20-16)17(25)14-5-3-4-6-15(14)24-21-8-9-22-24/h3-6,8-9,11-12H,2,7,10H2,1H3
InChIKeySPWUCIJMMNASLY-UHFFFAOYSA-N
MW401.27 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (PubChem CID 121413993) has the molecular formula C17H17BrN6O and a molecular weight of 401.27 g/mol. Its IUPAC name is N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
PubChem CID121413993
Molecular FormulaC17H17BrN6O
Molecular Weight401.27 g/mol
Exact Mass400.06
IUPAC NameN-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ncc(Br)cn1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C17H17BrN6O/c1-2-23(10-7-16-19-11-13(18)12-20-16)17(25)14-5-3-4-6-15(14)24-21-8-9-22-24/h3-6,8-9,11-12H,2,7,10H2,1H3
InChIKeySPWUCIJMMNASLY-UHFFFAOYSA-N
XLogP2.52
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (CID 121413993) is N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is CCN(CCc1ncc(Br)cn1)C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The InChIKey is SPWUCIJMMNASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O/c1-2-23(10-7-16-19-11-13(18)12-20-16)17(25)14-5-3-4-6-15(14)24-21-8-9-22-24/h3-6,8-9,11-12H,2,7,10H2,1H3.
What are the key properties of N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide has a molecular weight of 401.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromopyrimidin-2-yl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121413993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).