2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid

C19H24N4O3 — CID 70781850

IUPAC2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(NCC3CCNCC3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-7-10-21-19(23-16)22-12-13-5-8-20-9-6-13/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyIIWXIERRKNHTRQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.65
Rot. Bonds7

About 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid (PubChem CID 70781850) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid
PubChem CID70781850
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(NCC3CCNCC3)n2)cc1C(=O)O
InChIInChI=1S/C19H24N4O3/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-7-10-21-19(23-16)22-12-13-5-8-20-9-6-13/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyIIWXIERRKNHTRQ-UHFFFAOYSA-N
XLogP2.65
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid (CID 70781850) is 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(NCC3CCNCC3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid?
The InChIKey is IIWXIERRKNHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-7-10-21-19(23-16)22-12-13-5-8-20-9-6-13/h3-4,7,10-11,13,20H,2,5-6,8-9,12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70781850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).