lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide

C39H29F6LiN8O5 — CID 159126491

About lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide

lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide (PubChem CID 159126491) has the molecular formula C39H29F6LiN8O5 and a molecular weight of 810.64 g/mol. Its IUPAC name is lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide
• PubChem CID: 159126491
• Molecular Formula: C39H29F6LiN8O5
• Molecular Weight: 810.64 g/mol
• Exact Mass: 810.23
• IUPAC Name: lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide
• SMILES: COC(=O)/C(=C/c1ccnc(-c2cc(C)cc(C(F)(F)F)c2)n1)c1cncnc1.Cc1cc(-c2nccc(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)c1.[Li+].[OH-]
• InChI: InChI=1S/C20H15F3N4O2.C19H13F3N4O2.Li.H2O/c1-12-5-13(7-15(6-12)20(21,22)23)18-26-4-3-16(27-18)8-17(19(28)29-2)14-9-24-11-25-10-14;1-11-4-12(6-14(5-11)19(20,21)22)17-25-3-2-15(26-17)7-16(18(27)28)13-8-23-10-24-9-13;;/h3-11H,1-2H3;2-10H,1H3,(H,27,28);;1H2/q;;+1;/p-1/b17-8+;16-7+
• InChIKey: KGIOJBOASOXSMF-OERJBRKGSA-M
• XLogP: 4.69
• TPSA: 196.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide?

The IUPAC name of lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide (CID 159126491) is lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide.

What is the SMILES notation for lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide?

The canonical SMILES for lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide is COC(=O)/C(=C/c1ccnc(-c2cc(C)cc(C(F)(F)F)c2)n1)c1cncnc1.Cc1cc(-c2nccc(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)c1.[Li+].[OH-].

What is the InChIKey of lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide?

The InChIKey is KGIOJBOASOXSMF-OERJBRKGSA-M. The full InChI is InChI=1S/C20H15F3N4O2.C19H13F3N4O2.Li.H2O/c1-12-5-13(7-15(6-12)20(21,22)23)18-26-4-3-16(27-18)8-17(19(28)29-2)14-9-24-11-25-10-14;1-11-4-12(6-14(5-11)19(20,21)22)17-25-3-2-15(26-17)7-16(18(27)28)13-8-23-10-24-9-13;;/h3-11H,1-2H3;2-10H,1H3,(H,27,28);;1H2/q;;+1;/p-1/b17-8+;16-7+;;.

What are the key properties of lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide?

lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide has a molecular weight of 810.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methyl (E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoate;(E)-3-[2-[3-methyl-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enoic acid;hydroxide is sourced from PubChem (CID 159126491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).