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

C18H23ClN6O — CID 126456930

IUPAC3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C18H22N6O.ClH/c1-12-15(13(2)24-18(21-12)22-16(10-19)23-24)8-9-17(25)20-11-14-6-4-3-5-7-14;/h3-7H,8-11,19H2,1-2H3,(H,20,25);1H
InChIKeySRTVHDBJRGSWID-UHFFFAOYSA-N
MW374.88 g/mol
LogP1.87
Rot. Bonds6

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

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride (PubChem CID 126456930) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride
PubChem CID126456930
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C18H22N6O.ClH/c1-12-15(13(2)24-18(21-12)22-16(10-19)23-24)8-9-17(25)20-11-14-6-4-3-5-7-14;/h3-7H,8-11,19H2,1-2H3,(H,20,25);1H
InChIKeySRTVHDBJRGSWID-UHFFFAOYSA-N
XLogP1.87
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 23602233
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-ethylphenyl)propanamide
CID 23602220
N-[(4-fluorophenyl)methyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863605
6-[3-(benzylamino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737265
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-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 23602236
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 23602199
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 24516304
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17415772
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide
CID 23602217

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-benzylpropanamide;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride (CID 126456930) is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride is Cc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccccc1.Cl.
What is the InChIKey of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride?
The InChIKey is SRTVHDBJRGSWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.ClH/c1-12-15(13(2)24-18(21-12)22-16(10-19)23-24)8-9-17(25)20-11-14-6-4-3-5-7-14;/h3-7H,8-11,19H2,1-2H3,(H,20,25);1H.
What are the key properties of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride?
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-benzylpropanamide;hydrochloride has a molecular weight of 374.88 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-benzylpropanamide;hydrochloride is sourced from PubChem (CID 126456930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).