N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

C21H27N7O — CID 121416909

IUPACN-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(CC)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H27N7O/c1-5-26(13-14-27(6-2)21-24-16(3)15-17(4)25-21)20(29)18-9-7-8-10-19(18)28-22-11-12-23-28/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyVACXGDAMAVWGEM-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.66
Rot. Bonds8

About N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (PubChem CID 121416909) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
PubChem CID121416909
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(CC)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H27N7O/c1-5-26(13-14-27(6-2)21-24-16(3)15-17(4)25-21)20(29)18-9-7-8-10-19(18)28-22-11-12-23-28/h7-12,15H,5-6,13-14H2,1-4H3
InChIKeyVACXGDAMAVWGEM-UHFFFAOYSA-N
XLogP2.66
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (CID 121416909) is N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is CCN(CCN(CC)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The InChIKey is VACXGDAMAVWGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-5-26(13-14-27(6-2)21-24-16(3)15-17(4)25-21)20(29)18-9-7-8-10-19(18)28-22-11-12-23-28/h7-12,15H,5-6,13-14H2,1-4H3.
What are the key properties of N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide has a molecular weight of 393.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).