(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid

C8H7N3O3 — CID 107587539

IUPAC(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cncnc1
InChIInChI=1S/C8H7N3O3/c12-7(1-2-8(13)14)11-6-3-9-5-10-4-6/h1-5H,(H,11,12)(H,13,14)/b2-1+
InChIKeyVJCQGWXWGQSXMT-OWOJBTEDSA-N
MW193.16 g/mol
LogP0.06
Rot. Bonds3

About (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid

(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid (PubChem CID 107587539) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
PubChem CID107587539
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cncnc1
InChIInChI=1S/C8H7N3O3/c12-7(1-2-8(13)14)11-6-3-9-5-10-4-6/h1-5H,(H,11,12)(H,13,14)/b2-1+
InChIKeyVJCQGWXWGQSXMT-OWOJBTEDSA-N
XLogP0.06
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid (CID 107587539) is (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cncnc1.
What is the InChIKey of (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
The InChIKey is VJCQGWXWGQSXMT-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7N3O3/c12-7(1-2-8(13)14)11-6-3-9-5-10-4-6/h1-5H,(H,11,12)(H,13,14)/b2-1+.
What are the key properties of (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid?
(E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid has a molecular weight of 193.16 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(pyrimidin-5-ylamino)but-2-enoic acid is sourced from PubChem (CID 107587539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).