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

C18H21FN6O — CID 23602233

IUPAC3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c1-11-15(12(2)25-18(22-11)23-16(9-20)24-25)7-8-17(26)21-10-13-3-5-14(19)6-4-13/h3-6H,7-10,20H2,1-2H3,(H,21,26)
InChIKeyBFKQJVDFSBKYOD-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.59
Rot. Bonds6

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

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 23602233) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID23602233
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c1-11-15(12(2)25-18(22-11)23-16(9-20)24-25)7-8-17(26)21-10-13-3-5-14(19)6-4-13/h3-6H,7-10,20H2,1-2H3,(H,21,26)
InChIKeyBFKQJVDFSBKYOD-UHFFFAOYSA-N
XLogP1.59
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.59
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-benzylpropanamide;hydrochloride
CID 126456930
N-[(4-fluorophenyl)methyl]-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863605
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]propanoic acid;hydrochloride
CID 126459972
N-[(3,5-difluorophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 37391156
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-ethylphenyl)propanamide
CID 23602220
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-(2,4-dimethoxyphenyl)propanamide
CID 23602199
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 18281225
N-[[4-(trifluoromethyl)phenyl]methyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35894971
N-[(4-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863172
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

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-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 23602233) is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide is Cc1nc2nc(CN)nn2c(C)c1CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is BFKQJVDFSBKYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-11-15(12(2)25-18(22-11)23-16(9-20)24-25)7-8-17(26)21-10-13-3-5-14(19)6-4-13/h3-6H,7-10,20H2,1-2H3,(H,21,26).
What are the key properties of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 356.41 g/mol, XLogP of 1.59, 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-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 23602233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).