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

C20H25ClN6O3 — CID 126459964

IUPACethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1.Cl
InChIInChI=1S/C20H24N6O3.ClH/c1-4-29-19(28)14-6-5-7-15(10-14)23-18(27)9-8-16-12(2)22-20-24-17(11-21)25-26(20)13(16)3;/h5-7,10H,4,8-9,11,21H2,1-3H3,(H,23,27);1H
InChIKeyFRDMVECVDWPWJB-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.37
Rot. Bonds7

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

ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride (PubChem CID 126459964) has the molecular formula C20H25ClN6O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride
PubChem CID126459964
Molecular FormulaC20H25ClN6O3
Molecular Weight432.91 g/mol
Exact Mass432.17
IUPAC Nameethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1.Cl
InChIInChI=1S/C20H24N6O3.ClH/c1-4-29-19(28)14-6-5-7-15(10-14)23-18(27)9-8-16-12(2)22-20-24-17(11-21)25-26(20)13(16)3;/h5-7,10H,4,8-9,11,21H2,1-3H3,(H,23,27);1H
InChIKeyFRDMVECVDWPWJB-UHFFFAOYSA-N
XLogP2.37
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride (CID 126459964) is ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride is CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3nc(CN)nn3c2C)c1.Cl.
What is the InChIKey of ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride?
The InChIKey is FRDMVECVDWPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.ClH/c1-4-29-19(28)14-6-5-7-15(10-14)23-18(27)9-8-16-12(2)22-20-24-17(11-21)25-26(20)13(16)3;/h5-7,10H,4,8-9,11,21H2,1-3H3,(H,23,27);1H.
What are the key properties of ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride?
ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride has a molecular weight of 432.91 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 126459964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).