(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine

C12H16N4O4 — CID 139086695

IUPAC(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine
SMILESO=C([O-])/C=C/C(=O)O.c1cnc(N2CC[NH2+]CC2)nc1
InChIInChI=1S/C8H12N4.C4H4O4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;5-3(6)1-2-4(7)8/h1-3,9H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRWROXLVPHKIKQP-WLHGVMLRSA-N
MW280.28 g/mol
LogP-2.76
Rot. Bonds3

About (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine

(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine (PubChem CID 139086695) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine.

Molecular Properties

Compound Name(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine
PubChem CID139086695
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine
SMILESO=C([O-])/C=C/C(=O)O.c1cnc(N2CC[NH2+]CC2)nc1
InChIInChI=1S/C8H12N4.C4H4O4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;5-3(6)1-2-4(7)8/h1-3,9H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRWROXLVPHKIKQP-WLHGVMLRSA-N
XLogP-2.76
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine?
The IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine (CID 139086695) is (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine.
What is the SMILES notation for (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine?
The canonical SMILES for (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine is O=C([O-])/C=C/C(=O)O.c1cnc(N2CC[NH2+]CC2)nc1.
What is the InChIKey of (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine?
The InChIKey is RWROXLVPHKIKQP-WLHGVMLRSA-N. The full InChI is InChI=1S/C8H12N4.C4H4O4/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;5-3(6)1-2-4(7)8/h1-3,9H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine?
(E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine has a molecular weight of 280.28 g/mol, XLogP of -2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-oxobut-2-enoate;2-piperazin-4-ium-1-ylpyrimidine is sourced from PubChem (CID 139086695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).