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

C21H21N5O7 — CID 154661951

IUPAC3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
SMILESCCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=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)
InChIKeyMPGIKCWRLPGNMB-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.53
Rot. Bonds9

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 Name3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
PubChem CID154661951
Molecular FormulaC21H21N5O7
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC Name3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
SMILESCCOc1cc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=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)
InChIKeyMPGIKCWRLPGNMB-UHFFFAOYSA-N
XLogP1.53
TPSA202.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).