2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid

C20H18N6O5 — CID 154610189

About 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid

2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid (PubChem CID 154610189) has the molecular formula C20H18N6O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
• PubChem CID: 154610189
• Molecular Formula: C20H18N6O5
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
• SMILES: CCOc1cc(-c2cc(O)cc(NCC(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C20H18N6O5/c1-2-31-15-7-10(11-5-12(8-13(27)6-11)21-9-16(28)29)3-4-14(15)18-22-19-17(20(30)23-18)24-26-25-19/h3-8,21,27H,2,9H2,1H3,(H,28,29)(H2,22,23,24,25,26,30)
• InChIKey: FBZYGIVIWLRNCB-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 166.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid?

The IUPAC name of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid (CID 154610189) is 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid.

What is the SMILES notation for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid?

The canonical SMILES for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid is CCOc1cc(-c2cc(O)cc(NCC(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.

What is the InChIKey of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid?

The InChIKey is FBZYGIVIWLRNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5/c1-2-31-15-7-10(11-5-12(8-13(27)6-11)21-9-16(28)29)3-4-14(15)18-22-19-17(20(30)23-18)24-26-25-19/h3-8,21,27H,2,9H2,1H3,(H,28,29)(H2,22,23,24,25,26,30).

What are the key properties of 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid?

2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid is sourced from PubChem (CID 154610189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).