2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid

C18H18N6O3 — CID 121413937

IUPAC2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid
SMILESCCN(CCc1nccc(C(=O)O)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C18H18N6O3/c1-2-23(12-8-16-19-9-7-14(22-16)18(26)27)17(25)13-5-3-4-6-15(13)24-20-10-11-21-24/h3-7,9-11H,2,8,12H2,1H3,(H,26,27)
InChIKeyAGUAXIRCFUQKEO-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.46
Rot. Bonds7

About 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid

2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid (PubChem CID 121413937) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid
PubChem CID121413937
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid
SMILESCCN(CCc1nccc(C(=O)O)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C18H18N6O3/c1-2-23(12-8-16-19-9-7-14(22-16)18(26)27)17(25)13-5-3-4-6-15(13)24-20-10-11-21-24/h3-7,9-11H,2,8,12H2,1H3,(H,26,27)
InChIKeyAGUAXIRCFUQKEO-UHFFFAOYSA-N
XLogP1.46
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121413939
N-ethyl-N-[2-[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 71468061
N-ethyl-N-[2-[5-methyl-4-(2-methylpropanoyl)-1,3-oxazol-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121315771
N-ethyl-2-(triazol-2-yl)-N-[2-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]ethyl]benzamide
CID 71468064
N-[2-[1-(5,6-difluoro-2-pyridinyl)pyrazol-3-yl]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 71468063
N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 121416927
tert-butyl N-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]-N-methylcarbamate
CID 121427026
N-[2-[(3-chloro-4-cyano-2-pyridinyl)-methylamino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 121416915
N-[2-(N-(4,6-dimethylpyrimidin-2-yl)-2-ethylanilino)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 121416969
1-[2-(triazol-2-yl)phenyl]propan-1-one
CID 70794389
2-[ethyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60662044
N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(tetrazol-2-yl)benzamide
CID 121413980

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid (CID 121413937) is 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid is CCN(CCc1nccc(C(=O)O)n1)C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid?
The InChIKey is AGUAXIRCFUQKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-2-23(12-8-16-19-9-7-14(22-16)18(26)27)17(25)13-5-3-4-6-15(13)24-20-10-11-21-24/h3-7,9-11H,2,8,12H2,1H3,(H,26,27).
What are the key properties of 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid?
2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 121413937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).