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

C11H14N6O2 — CID 155551146

IUPAC3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1
InChIInChI=1S/C11H14N6O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyBVOSBQMVLADPDI-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.02
Rot. Bonds5

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

3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 155551146) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID155551146
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1
InChIInChI=1S/C11H14N6O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyBVOSBQMVLADPDI-UHFFFAOYSA-N
XLogP0.02
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid (CID 155551146) is 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid is Cc1ncc(Cn2cc(CCC(=O)O)nn2)c(N)n1.
What is the InChIKey of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is BVOSBQMVLADPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-7-13-4-8(11(12)14-7)5-17-6-9(15-16-17)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,12,13,14).
What are the key properties of 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 155551146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).