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

C12H16N6O3 — CID 66332703

IUPAC1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOc1cc(NCCn2cc(C(=O)O)nn2)nc(C)n1
InChIInChI=1S/C12H16N6O3/c1-3-21-11-6-10(14-8(2)15-11)13-4-5-18-7-9(12(19)20)16-17-18/h6-7H,3-5H2,1-2H3,(H,19,20)(H,13,14,15)
InChIKeyQIHYYGNDLZQHSI-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.59
Rot. Bonds7

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

1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 66332703) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID66332703
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOc1cc(NCCn2cc(C(=O)O)nn2)nc(C)n1
InChIInChI=1S/C12H16N6O3/c1-3-21-11-6-10(14-8(2)15-11)13-4-5-18-7-9(12(19)20)16-17-18/h6-7H,3-5H2,1-2H3,(H,19,20)(H,13,14,15)
InChIKeyQIHYYGNDLZQHSI-UHFFFAOYSA-N
XLogP0.59
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 136959154
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetic acid
CID 66332295
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetamide
CID 66325856
6-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 66332096
5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 113440784
N-butyl-6-ethoxy-2-methylpyrimidin-4-amine
CID 66327506
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
6-ethoxy-2-methyl-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106325943
1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
CID 103236396
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid (CID 66332703) is 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is CCOc1cc(NCCn2cc(C(=O)O)nn2)nc(C)n1.
What is the InChIKey of 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is QIHYYGNDLZQHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-3-21-11-6-10(14-8(2)15-11)13-4-5-18-7-9(12(19)20)16-17-18/h6-7H,3-5H2,1-2H3,(H,19,20)(H,13,14,15).
What are the key properties of 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66332703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).