3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid

C21H21N5O7 — CID 154661951

About 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid

3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid (PubChem CID 154661951) has the molecular formula C21H21N5O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
• PubChem CID: 154661951
• Molecular Formula: C21H21N5O7
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.14
• IUPAC Name: 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
• SMILES: CCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
• InChI: InChI=1S/C21H21N5O7/c1-2-32-15-8-10(3-4-14(15)18-24-19(26-23)17(22)20(29)25-18)11-5-12(21(30)31)7-13(6-11)33-9-16(27)28/h3-8H,2,9,22-23H2,1H3,(H,27,28)(H,30,31)(H2,24,25,26,29)
• InChIKey: MPGIKCWRLPGNMB-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 202.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid?

The IUPAC name of 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid (CID 154661951) is 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid.

What is the SMILES notation for 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid?

The canonical SMILES for 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid is CCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1.

What is the InChIKey of 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid?

The InChIKey is MPGIKCWRLPGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7/c1-2-32-15-8-10(3-4-14(15)18-24-19(26-23)17(22)20(29)25-18)11-5-12(21(30)31)7-13(6-11)33-9-16(27)28/h3-8H,2,9,22-23H2,1H3,(H,27,28)(H,30,31)(H2,24,25,26,29).

What are the key properties of 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid?

3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid has a molecular weight of 455.43 g/mol, XLogP of 1.53, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid is sourced from PubChem (CID 154661951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).