3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid

C11H12N6O3 — CID 107460899

IUPAC3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(=O)Nc2ncccn2)nn1
InChIInChI=1S/C11H12N6O3/c18-9(14-11-12-4-1-5-13-11)7-17-6-8(15-16-17)2-3-10(19)20/h1,4-6H,2-3,7H2,(H,19,20)(H,12,13,14,18)
InChIKeyAQOOYRNTXJBNCT-UHFFFAOYSA-N
MW276.26 g/mol
LogP-0.28
Rot. Bonds6

About 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid

3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid (PubChem CID 107460899) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
PubChem CID107460899
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(=O)Nc2ncccn2)nn1
InChIInChI=1S/C11H12N6O3/c18-9(14-11-12-4-1-5-13-11)7-17-6-8(15-16-17)2-3-10(19)20/h1,4-6H,2-3,7H2,(H,19,20)(H,12,13,14,18)
InChIKeyAQOOYRNTXJBNCT-UHFFFAOYSA-N
XLogP-0.28
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Imidazo(1,2-a)pyrimidine-2-propanoic acid
CID 42647350
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 155551145
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid;hydrochloride
CID 155558564
3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
3-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155551146
2-Amino-3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propanoic acid
CID 155558565
(2R)-3-(1H-imidazol-5-yl)-2-(3-pyrazol-1-ylpropanoylamino)propanoic acid
CID 28789202
(2R)-3-(1H-imidazol-5-yl)-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 28789218
3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 29208441
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-pyrimidin-2-ylacetamide
CID 55066754
(2S)-3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
CID 61183809
3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
CID 61186122

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid (CID 107460899) is 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CC(=O)Nc2ncccn2)nn1.
What is the InChIKey of 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is AQOOYRNTXJBNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c18-9(14-11-12-4-1-5-13-11)7-17-6-8(15-16-17)2-3-10(19)20/h1,4-6H,2-3,7H2,(H,19,20)(H,12,13,14,18).
What are the key properties of 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).