(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C24H21FN8O4 — CID 46931353

IUPAC(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESFc1ccc(Nc2nc(NCc3ncccn3)nc(Nc3ccccc3)n2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H17FN8.C4H4O4/c21-14-7-9-16(10-8-14)26-20-28-18(24-13-17-22-11-4-12-23-17)27-19(29-20)25-15-5-2-1-3-6-15;5-3(6)1-2-4(7)8/h1-12H,13H2,(H3,24,25,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVKDVNTUJGRQWSX-WLHGVMLRSA-N
MW504.48 g/mol
LogP3.61
Rot. Bonds9

About (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 46931353) has the molecular formula C24H21FN8O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID46931353
Molecular FormulaC24H21FN8O4
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC Name(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESFc1ccc(Nc2nc(NCc3ncccn3)nc(Nc3ccccc3)n2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H17FN8.C4H4O4/c21-14-7-9-16(10-8-14)26-20-28-18(24-13-17-22-11-4-12-23-17)27-19(29-20)25-15-5-2-1-3-6-15;5-3(6)1-2-4(7)8/h1-12H,13H2,(H3,24,25,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVKDVNTUJGRQWSX-WLHGVMLRSA-N
XLogP3.61
TPSA175.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 46931353) is (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is Fc1ccc(Nc2nc(NCc3ncccn3)nc(Nc3ccccc3)n2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VKDVNTUJGRQWSX-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H17FN8.C4H4O4/c21-14-7-9-16(10-8-14)26-20-28-18(24-13-17-22-11-4-12-23-17)27-19(29-20)25-15-5-2-1-3-6-15;5-3(6)1-2-4(7)8/h1-12H,13H2,(H3,24,25,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
(E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 504.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-N-(4-fluorophenyl)-4-N-phenyl-6-N-(pyrimidin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46931353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).