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

C20H21N5O5 — CID 154661991

IUPAC5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
SMILESCCOc1cc(-c2ccc(OC)c(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C20H21N5O5/c1-3-30-15-9-11(10-5-7-14(29-2)13(8-10)20(27)28)4-6-12(15)17-23-18(25-22)16(21)19(26)24-17/h4-9H,3,21-22H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyCSPGNXUCERMPPZ-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.08
Rot. Bonds7

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

5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid (PubChem CID 154661991) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
PubChem CID154661991
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
SMILESCCOc1cc(-c2ccc(OC)c(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
InChIInChI=1S/C20H21N5O5/c1-3-30-15-9-11(10-5-7-14(29-2)13(8-10)20(27)28)4-6-12(15)17-23-18(25-22)16(21)19(26)24-17/h4-9H,3,21-22H2,1-2H3,(H,27,28)(H2,23,24,25,26)
InChIKeyCSPGNXUCERMPPZ-UHFFFAOYSA-N
XLogP2.08
TPSA165.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid
CID 154661789
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
CID 155022523
3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
CID 154661951
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
CID 154661840
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 154661846
3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
CID 154661877
2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
CID 157313764
ethyl 2-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetate
CID 154661975
3-[3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid
CID 154661829
4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methylbenzoic acid
CID 157259457
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid (CID 154661991) is 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid is CCOc1cc(-c2ccc(OC)c(C(=O)O)c2)ccc1-c1nc(NN)c(N)c(=O)[nH]1.
What is the InChIKey of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid?
The InChIKey is CSPGNXUCERMPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-3-30-15-9-11(10-5-7-14(29-2)13(8-10)20(27)28)4-6-12(15)17-23-18(25-22)16(21)19(26)24-17/h4-9H,3,21-22H2,1-2H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid?
5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid has a molecular weight of 411.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 154661991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).