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

C11H16ClN5O2 — CID 126459972

IUPAC3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C11H15N5O2.ClH/c1-6-8(3-4-10(17)18)7(2)16-11(13-6)14-9(5-12)15-16;/h3-5,12H2,1-2H3,(H,17,18);1H
InChIKeyDHLPZCFSLKKBLU-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.64
Rot. Bonds4

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

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride (PubChem CID 126459972) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
PubChem CID126459972
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
SMILESCc1nc2nc(CN)nn2c(C)c1CCC(=O)O.Cl
InChIInChI=1S/C11H15N5O2.ClH/c1-6-8(3-4-10(17)18)7(2)16-11(13-6)14-9(5-12)15-16;/h3-5,12H2,1-2H3,(H,17,18);1H
InChIKeyDHLPZCFSLKKBLU-UHFFFAOYSA-N
XLogP0.64
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.64
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
3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 24698276
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-[(4-fluorophenyl)methyl]propanamide
CID 23602233
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-(2,4-dimethoxyphenyl)propanamide
CID 23602199
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2,5-diethoxyphenyl)propanamide
CID 23602217
3-(1-carbamoyl-3,5-dimethylpyrazol-4-yl)propanoic acid
CID 71429717
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 20855075
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-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125

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]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride (CID 126459972) is 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride is Cc1nc2nc(CN)nn2c(C)c1CCC(=O)O.Cl.
What is the InChIKey of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride?
The InChIKey is DHLPZCFSLKKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2.ClH/c1-6-8(3-4-10(17)18)7(2)16-11(13-6)14-9(5-12)15-16;/h3-5,12H2,1-2H3,(H,17,18);1H.
What are the key properties of 3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride?
3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride has a molecular weight of 285.74 g/mol, XLogP of 0.64, 4 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]propanoic acid;hydrochloride is sourced from PubChem (CID 126459972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).