2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C16H17N7O2 — CID 70780330

IUPAC2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCCn1cnnc1CCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H17N7O2/c1-2-23-10-20-22-14(23)5-8-19-16-18-7-4-12(21-16)13-9-11(15(24)25)3-6-17-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,24,25)(H,18,19,21)
InChIKeyGRAQPFHFYMWTRD-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70780330) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70780330
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCCn1cnnc1CCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C16H17N7O2/c1-2-23-10-20-22-14(23)5-8-19-16-18-7-4-12(21-16)13-9-11(15(24)25)3-6-17-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,24,25)(H,18,19,21)
InChIKeyGRAQPFHFYMWTRD-UHFFFAOYSA-N
XLogP1.50
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70780330) is 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CCn1cnnc1CCNc1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is GRAQPFHFYMWTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-2-23-10-20-22-14(23)5-8-19-16-18-7-4-12(21-16)13-9-11(15(24)25)3-6-17-13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,24,25)(H,18,19,21).
What are the key properties of 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70780330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).