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

C27H31N7O — CID 121416969

IUPACN-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCc1ccccc1N(CCN(CC)C(=O)c1ccccc1-n1nccn1)c1nc(C)cc(C)n1
InChIInChI=1S/C27H31N7O/c1-5-22-11-7-9-13-24(22)33(27-30-20(3)19-21(4)31-27)18-17-32(6-2)26(35)23-12-8-10-14-25(23)34-28-15-16-29-34/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyKBWVAFWCILHTLI-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.54
Rot. Bonds9

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

N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (PubChem CID 121416969) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
PubChem CID121416969
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC NameN-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCc1ccccc1N(CCN(CC)C(=O)c1ccccc1-n1nccn1)c1nc(C)cc(C)n1
InChIInChI=1S/C27H31N7O/c1-5-22-11-7-9-13-24(22)33(27-30-20(3)19-21(4)31-27)18-17-32(6-2)26(35)23-12-8-10-14-25(23)34-28-15-16-29-34/h7-16,19H,5-6,17-18H2,1-4H3
InChIKeyKBWVAFWCILHTLI-UHFFFAOYSA-N
XLogP4.54
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate
CID 121427026
N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 121416968
N-ethyl-N-[2-[5-methyl-4-(2-methylpropanoyl)-1,3-oxazol-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121315771
N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-(2,2,2-trifluoroethyl)benzamide
CID 121416919
2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid
CID 121413937
N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 121416927
N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121413939
N-[2-[1-(5,6-difluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 71468063
N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-(trifluoromethoxy)benzamide
CID 121427025
N-[2-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 121416915
N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
CID 25204740
N-ethyl-2-(triazol-2-yl)-N-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]benzamide
CID 71468064

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (CID 121416969) is N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is CCc1ccccc1N(CCN(CC)C(=O)c1ccccc1-n1nccn1)c1nc(C)cc(C)n1.
What is the InChIKey of N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The InChIKey is KBWVAFWCILHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-5-22-11-7-9-13-24(22)33(27-30-20(3)19-21(4)31-27)18-17-32(6-2)26(35)23-12-8-10-14-25(23)34-28-15-16-29-34/h7-16,19H,5-6,17-18H2,1-4H3.
What are the key properties of N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121416969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).