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

C20H21N5O4 — CID 155022523

IUPAC2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
SMILESCCOc1cc(-c2ccc(CC(=O)O)cc2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C20H21N5O4/c1-2-29-15-10-13(12-5-3-11(4-6-12)9-16(26)27)7-8-14(15)18-23-19(25-22)17(21)20(28)24-18/h3-8,10H,2,9,21-22H2,1H3,(H,26,27)(H2,23,24,25,28)
InChIKeyGZKCMZACIODODZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.00
Rot. Bonds7

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

2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid (PubChem CID 155022523) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
PubChem CID155022523
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
SMILESCCOc1cc(-c2ccc(CC(=O)O)cc2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C20H21N5O4/c1-2-29-15-10-13(12-5-3-11(4-6-12)9-16(26)27)7-8-14(15)18-23-19(25-22)17(21)20(28)24-18/h3-8,10H,2,9,21-22H2,1H3,(H,26,27)(H2,23,24,25,28)
InChIKeyGZKCMZACIODODZ-UHFFFAOYSA-N
XLogP2.00
TPSA156.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid (CID 155022523) is 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid is CCOc1cc(-c2ccc(CC(=O)O)cc2)ccc1-c1nc(NN)c(N)c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid?
The InChIKey is GZKCMZACIODODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-29-15-10-13(12-5-3-11(4-6-12)9-16(26)27)7-8-14(15)18-23-19(25-22)17(21)20(28)24-18/h3-8,10H,2,9,21-22H2,1H3,(H,26,27)(H2,23,24,25,28).
What are the key properties of 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid?
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 155022523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).