2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride

C11H16ClN7O2 — CID 155558564

IUPAC2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
SMILESCc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1.Cl
InChIInChI=1S/C11H15N7O2.ClH/c1-6-14-3-7(10(13)15-6)4-18-5-8(16-17-18)2-9(12)11(19)20;/h3,5,9H,2,4,12H2,1H3,(H,19,20)(H2,13,14,15);1H
InChIKeyGMHHXNIYHSYOMS-UHFFFAOYSA-N
MW313.75 g/mol
LogP-0.62
Rot. Bonds5

About 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride

2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride (PubChem CID 155558564) has the molecular formula C11H16ClN7O2 and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
PubChem CID155558564
Molecular FormulaC11H16ClN7O2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Name2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
SMILESCc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1.Cl
InChIInChI=1S/C11H15N7O2.ClH/c1-6-14-3-7(10(13)15-6)4-18-5-8(16-17-18)2-9(12)11(19)20;/h3,5,9H,2,4,12H2,1H3,(H,19,20)(H2,13,14,15);1H
InChIKeyGMHHXNIYHSYOMS-UHFFFAOYSA-N
XLogP-0.62
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride (CID 155558564) is 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride is Cc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1.Cl.
What is the InChIKey of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride?
The InChIKey is GMHHXNIYHSYOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2.ClH/c1-6-14-3-7(10(13)15-6)4-18-5-8(16-17-18)2-9(12)11(19)20;/h3,5,9H,2,4,12H2,1H3,(H,19,20)(H2,13,14,15);1H.
What are the key properties of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride?
2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 155558564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).