N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C18H22N6O — CID 119547739

IUPACN-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C18H22N6O/c1-12-16(13(2)24-18(23-12)21-11-22-24)7-8-17(25)20-10-9-14-3-5-15(19)6-4-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,25)
InChIKeySJRDTEUQHNWZHH-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.61
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 119547739) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID119547739
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C18H22N6O/c1-12-16(13(2)24-18(23-12)21-11-22-24)7-8-17(25)20-10-9-14-3-5-15(19)6-4-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,25)
InChIKeySJRDTEUQHNWZHH-UHFFFAOYSA-N
XLogP1.61
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538607
N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930032
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
N-[2-(cyclohexen-1-yl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 3235776
N-(2-amino-2-methylpropyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide;hydrochloride
CID 119626416
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 17426060
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 9404425
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3R)-3-phenylbutyl]propanamide
CID 52508735

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 119547739) is N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)NCCc1ccc(N)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is SJRDTEUQHNWZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-16(13(2)24-18(23-12)21-11-22-24)7-8-17(25)20-10-9-14-3-5-15(19)6-4-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 338.42 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 119547739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).