2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid

C12H17N5O2 — CID 79806406

IUPAC2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1cc(C)nc2ncnn12)C(=O)O
InChIInChI=1S/C12H17N5O2/c1-4-12(5-2,10(18)19)16-9-6-8(3)15-11-13-7-14-17(9)11/h6-7,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyPHSXCEQKCAILBP-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.49
Rot. Bonds5

About 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid

2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid (PubChem CID 79806406) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid
PubChem CID79806406
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid
SMILESCCC(CC)(Nc1cc(C)nc2ncnn12)C(=O)O
InChIInChI=1S/C12H17N5O2/c1-4-12(5-2,10(18)19)16-9-6-8(3)15-11-13-7-14-17(9)11/h6-7,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyPHSXCEQKCAILBP-UHFFFAOYSA-N
XLogP1.49
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid (CID 79806406) is 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid is CCC(CC)(Nc1cc(C)nc2ncnn12)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid?
The InChIKey is PHSXCEQKCAILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-4-12(5-2,10(18)19)16-9-6-8(3)15-11-13-7-14-17(9)11/h6-7,16H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid?
2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butanoic acid is sourced from PubChem (CID 79806406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).