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

C21H28N6O3 — CID 23602217

IUPAC3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1
InChIInChI=1S/C21H28N6O3/c1-5-29-15-7-9-18(30-6-2)17(11-15)24-20(28)10-8-16-13(3)23-21-25-19(12-22)26-27(21)14(16)4/h7,9,11H,5-6,8,10,12,22H2,1-4H3,(H,24,28)
InChIKeyQSWACZRWBMPXTF-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.57
Rot. Bonds9

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

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide (PubChem CID 23602217) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide
PubChem CID23602217
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1
InChIInChI=1S/C21H28N6O3/c1-5-29-15-7-9-18(30-6-2)17(11-15)24-20(28)10-8-16-13(3)23-21-25-19(12-22)26-27(21)14(16)4/h7,9,11H,5-6,8,10,12,22H2,1-4H3,(H,24,28)
InChIKeyQSWACZRWBMPXTF-UHFFFAOYSA-N
XLogP2.57
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23602199
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-ethylphenyl)propanamide
CID 23602220
N-(2-butoxy-5-methoxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46461284
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-bromo-3-methylphenyl)propanamide;hydrochloride
CID 126460589
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-ethoxyphenyl)propanamide
CID 20863084
N-(2,5-diethoxyphenyl)-3-(2-ethoxyphenyl)propanamide
CID 33002086
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride
CID 126456930
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
N-(2,5-diethoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17462345
N-(2-methoxyphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 122175613
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 23602233
4-(2,5-diethoxyanilino)-4-oxobutanoic acid
CID 1133656

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide?
The IUPAC name of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide (CID 23602217) is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide.
What is the SMILES notation for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide?
The canonical SMILES for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide is CCOc1ccc(OCC)c(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1.
What is the InChIKey of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide?
The InChIKey is QSWACZRWBMPXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-5-29-15-7-9-18(30-6-2)17(11-15)24-20(28)10-8-16-13(3)23-21-25-19(12-22)26-27(21)14(16)4/h7,9,11H,5-6,8,10,12,22H2,1-4H3,(H,24,28).
What are the key properties of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide?
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide is sourced from PubChem (CID 23602217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).