2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid

C18H19N5O3 — CID 70719533

IUPAC2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(NCCn3cccn3)n2)cc1C(=O)O
InChIInChI=1S/C18H19N5O3/c1-2-26-16-5-4-13(12-14(16)17(24)25)15-6-8-19-18(22-15)20-9-11-23-10-3-7-21-23/h3-8,10,12H,2,9,11H2,1H3,(H,24,25)(H,19,20,22)
InChIKeyJNHFGGQDNTYGPG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.55
Rot. Bonds8

About 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid (PubChem CID 70719533) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid
PubChem CID70719533
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(NCCn3cccn3)n2)cc1C(=O)O
InChIInChI=1S/C18H19N5O3/c1-2-26-16-5-4-13(12-14(16)17(24)25)15-6-8-19-18(22-15)20-9-11-23-10-3-7-21-23/h3-8,10,12H,2,9,11H2,1H3,(H,24,25)(H,19,20,22)
InChIKeyJNHFGGQDNTYGPG-UHFFFAOYSA-N
XLogP2.55
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid (CID 70719533) is 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(NCCn3cccn3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid?
The InChIKey is JNHFGGQDNTYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-2-26-16-5-4-13(12-14(16)17(24)25)15-6-8-19-18(22-15)20-9-11-23-10-3-7-21-23/h3-8,10,12H,2,9,11H2,1H3,(H,24,25)(H,19,20,22).
What are the key properties of 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).