1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

C11H14N6O3 — CID 66318564

IUPAC1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOc1cc(NCCn2cc(C(=O)O)nn2)ncn1
InChIInChI=1S/C11H14N6O3/c1-2-20-10-5-9(13-7-14-10)12-3-4-17-6-8(11(18)19)15-16-17/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyFYMGRHFTYGNWBZ-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.28
Rot. Bonds7

About 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 66318564) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID66318564
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOc1cc(NCCn2cc(C(=O)O)nn2)ncn1
InChIInChI=1S/C11H14N6O3/c1-2-20-10-5-9(13-7-14-10)12-3-4-17-6-8(11(18)19)15-16-17/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14)
InChIKeyFYMGRHFTYGNWBZ-UHFFFAOYSA-N
XLogP0.28
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (CID 66318564) is 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is CCOc1cc(NCCn2cc(C(=O)O)nn2)ncn1.
What is the InChIKey of 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is FYMGRHFTYGNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-2-20-10-5-9(13-7-14-10)12-3-4-17-6-8(11(18)19)15-16-17/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14).
What are the key properties of 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-ethoxypyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66318564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).