ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate

C25H31N5O5 — CID 154661840

IUPACethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc(-c2ccc(-c3nc(NN)c(N)c(=O)[nH]3)c(OCC)c2)c1)C(C)C
InChIInChI=1S/C25H31N5O5/c1-5-33-19-13-16(10-11-18(19)22-28-23(30-27)20(26)24(31)29-22)15-8-7-9-17(12-15)35-21(14(3)4)25(32)34-6-2/h7-14,21H,5-6,26-27H2,1-4H3,(H2,28,29,30,31)
InChIKeyJOXPQFVVXJEUIJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.34
Rot. Bonds10

About ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate

ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate (PubChem CID 154661840) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
PubChem CID154661840
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nameethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc(-c2ccc(-c3nc(NN)c(N)c(=O)[nH]3)c(OCC)c2)c1)C(C)C
InChIInChI=1S/C25H31N5O5/c1-5-33-19-13-16(10-11-18(19)22-28-23(30-27)20(26)24(31)29-22)15-8-7-9-17(12-15)35-21(14(3)4)25(32)34-6-2/h7-14,21H,5-6,26-27H2,1-4H3,(H2,28,29,30,31)
InChIKeyJOXPQFVVXJEUIJ-UHFFFAOYSA-N
XLogP3.34
TPSA154.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate 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

ethyl 2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenoxy]-3-methylbutanoate
CID 158062139
3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoic acid;ethane
CID 154661695
2-[4-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]acetic acid
CID 155022523
5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-methoxybenzoic acid
CID 154661991
3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-5-(carboxymethoxy)benzoic acid
CID 154661951
5-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]thiophene-2-carboxylic acid
CID 154661789
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
methyl 3-[3-[4-(4-amino-5-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenyl]-2-methylpropanoate
CID 155018040
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate (CID 154661840) is ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate is CCOC(=O)C(Oc1cccc(-c2ccc(-c3nc(NN)c(N)c(=O)[nH]3)c(OCC)c2)c1)C(C)C.
What is the InChIKey of ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate?
The InChIKey is JOXPQFVVXJEUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-33-19-13-16(10-11-18(19)22-28-23(30-27)20(26)24(31)29-22)15-8-7-9-17(12-15)35-21(14(3)4)25(32)34-6-2/h7-14,21H,5-6,26-27H2,1-4H3,(H2,28,29,30,31).
What are the key properties of ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate?
ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate has a molecular weight of 481.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]phenoxy]-3-methylbutanoate is sourced from PubChem (CID 154661840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).