(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid

C13H13N5O3 — CID 153390918

IUPAC(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid
SMILESNN/C(Oc1ccc(-c2cncnc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C13H13N5O3/c14-11(13(19)20)12(18-15)21-10-3-1-8(2-4-10)9-5-16-7-17-6-9/h1-7,18H,14-15H2,(H,19,20)/b12-11+
InChIKeyVJALIGDZSCBOMR-VAWYXSNFSA-N
MW287.28 g/mol
LogP0.20
Rot. Bonds5

About (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid

(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid (PubChem CID 153390918) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid
PubChem CID153390918
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid
SMILESNN/C(Oc1ccc(-c2cncnc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C13H13N5O3/c14-11(13(19)20)12(18-15)21-10-3-1-8(2-4-10)9-5-16-7-17-6-9/h1-7,18H,14-15H2,(H,19,20)/b12-11+
InChIKeyVJALIGDZSCBOMR-VAWYXSNFSA-N
XLogP0.20
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-3-[4-(difluoromethoxy)phenoxy]-3-hydrazinylprop-2-enoic acid
CID 153337052
(E)-2-amino-3-(4-cyclopropylphenoxy)-3-hydrazinylprop-2-enoic acid
CID 139449209
(E)-2-amino-3-[4-(6-fluoro-4-methyl-2-pyridinyl)phenoxy]-3-hydrazinylprop-2-enoic acid
CID 153390821
(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
CID 153336984
2-(4-pyrimidin-5-ylphenoxy)acetamide
CID 154238696
(E)-2-amino-3-hydrazinyl-3-methoxyprop-2-enoic acid
CID 156563819
(E)-2-amino-3-[4-(2-fluoro-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
CID 153390930
(Z)-3-amino-2-hydrazinyl-3-(4-pyrimidin-5-ylphenyl)prop-2-enenitrile
CID 170147783
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
5-(4-phenoxyphenyl)pyrimidine;propane
CID 153341834
N-(4-pyrimidin-5-ylphenyl)prop-2-enamide
CID 166406957
1-amino-3-(3-pyrimidin-5-ylphenyl)urea
CID 142783216

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid (CID 153390918) is (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid is NN/C(Oc1ccc(-c2cncnc2)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid?
The InChIKey is VJALIGDZSCBOMR-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H13N5O3/c14-11(13(19)20)12(18-15)21-10-3-1-8(2-4-10)9-5-16-7-17-6-9/h1-7,18H,14-15H2,(H,19,20)/b12-11+.
What are the key properties of (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid?
(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid is sourced from PubChem (CID 153390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).