(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine

C11H16N2O4 — CID 90654249

IUPAC(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
SMILESC1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H12N2.C4H4O4/c1-3-7-8-4-2-6-9(7)5-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVGEAOEFWEDLEIP-WLHGVMLRSA-N
MW240.26 g/mol
LogP0.60
Rot. Bonds2

About (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine

(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine (PubChem CID 90654249) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
PubChem CID90654249
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
SMILESC1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H12N2.C4H4O4/c1-3-7-8-4-2-6-9(7)5-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVGEAOEFWEDLEIP-WLHGVMLRSA-N
XLogP0.60
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.60
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)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The IUPAC name of (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine (CID 90654249) is (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The canonical SMILES for (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine is C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The InChIKey is VGEAOEFWEDLEIP-WLHGVMLRSA-N. The full InChI is InChI=1S/C7H12N2.C4H4O4/c1-3-7-8-4-2-6-9(7)5-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
(E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine has a molecular weight of 240.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 90654249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).