but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

C30H34F3N5O7 — CID 70202167

About but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione

but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (PubChem CID 70202167) has the molecular formula C30H34F3N5O7 and a molecular weight of 633.62 g/mol. Its IUPAC name is but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
• PubChem CID: 70202167
• Molecular Formula: C30H34F3N5O7
• Molecular Weight: 633.62 g/mol
• Exact Mass: 633.24
• IUPAC Name: but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
• SMILES: Cc1cn(Cc2ccncc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H30F3N5O3.C4H4O4/c1-20-17-33(18-21-7-9-30-10-8-21)25(36)34(24(20)35)12-4-11-31-13-15-32(16-14-31)22-5-2-3-6-23(22)37-19-26(27,28)29;5-3(6)1-2-4(7)8/h2-3,5-10,17H,4,11-16,18-19H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: KPORDWFPMZVXKS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 147.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?

The IUPAC name of but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione (CID 70202167) is but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione.

What is the SMILES notation for but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?

The canonical SMILES for but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is Cc1cn(Cc2ccncc2)c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?

The InChIKey is KPORDWFPMZVXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3.C4H4O4/c1-20-17-33(18-21-7-9-30-10-8-21)25(36)34(24(20)35)12-4-11-31-13-15-32(16-14-31)22-5-2-3-6-23(22)37-19-26(27,28)29;5-3(6)1-2-4(7)8/h2-3,5-10,17H,4,11-16,18-19H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione?

but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 633.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;5-methyl-1-(pyridin-4-ylmethyl)-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).