(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine

C12H18N2O4 — CID 90654250

IUPAC(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
SMILESC1CCN2CCCN=C2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2.C4H4O4/c1-2-6-10-7-3-5-9-8(10)4-1;5-3(6)1-2-4(7)8/h1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPTDYANYEEZMXRD-WLHGVMLRSA-N
MW254.29 g/mol
LogP0.99
Rot. Bonds2

About (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine

(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine (PubChem CID 90654250) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
PubChem CID90654250
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
SMILESC1CCN2CCCN=C2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2.C4H4O4/c1-2-6-10-7-3-5-9-8(10)4-1;5-3(6)1-2-4(7)8/h1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPTDYANYEEZMXRD-WLHGVMLRSA-N
XLogP0.99
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine?
The IUPAC name of (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine (CID 90654250) is (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine is C1CCN2CCCN=C2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine?
The InChIKey is PTDYANYEEZMXRD-WLHGVMLRSA-N. The full InChI is InChI=1S/C8H14N2.C4H4O4/c1-2-6-10-7-3-5-9-8(10)4-1;5-3(6)1-2-4(7)8/h1-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine?
(E)-but-2-enedioic acid;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine has a molecular weight of 254.29 g/mol, XLogP of 0.99, 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;3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 90654250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).