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

C11H15N7O2 — CID 155558565

IUPAC2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1
InChIInChI=1S/C11H15N7O2/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)
InChIKeyYZXFFSGVXKSLLO-UHFFFAOYSA-N
MW277.29 g/mol
LogP-1.04
Rot. Bonds5

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

2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 155558565) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID155558565
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1
InChIInChI=1S/C11H15N7O2/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)
InChIKeyYZXFFSGVXKSLLO-UHFFFAOYSA-N
XLogP-1.04
TPSA145.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 5-1.04
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?
The IUPAC name of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid (CID 155558565) is 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid is Cc1ncc(Cn2cc(CC(N)C(=O)O)nn2)c(N)n1.
What is the InChIKey of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is YZXFFSGVXKSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/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).
What are the key properties of 2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 277.29 g/mol, XLogP of -1.04, 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 is sourced from PubChem (CID 155558565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).