methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

C20H19F3N6O2 — CID 168984027

IUPACmethyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C(C)(C)C)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C20H19F3N6O2/c1-19(2,3)15-5-12(6-16(27-15)20(21,22)23)17-26-11-29(28-17)9-14(18(30)31-4)13-7-24-10-25-8-13/h5-11H,1-4H3/b14-9+
InChIKeyKDWVCMBRRBCFSG-NTEUORMPSA-N
MW432.41 g/mol
LogP3.62
Rot. Bonds4

About methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 168984027) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID168984027
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Namemethyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C(C)(C)C)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C20H19F3N6O2/c1-19(2,3)15-5-12(6-16(27-15)20(21,22)23)17-26-11-29(28-17)9-14(18(30)31-4)13-7-24-10-25-8-13/h5-11H,1-4H3/b14-9+
InChIKeyKDWVCMBRRBCFSG-NTEUORMPSA-N
XLogP3.62
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 168984027) is methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is COC(=O)/C(=C/n1cnc(-c2cc(C(C)(C)C)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is KDWVCMBRRBCFSG-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-19(2,3)15-5-12(6-16(27-15)20(21,22)23)17-26-11-29(28-17)9-14(18(30)31-4)13-7-24-10-25-8-13/h5-11H,1-4H3/b14-9+.
What are the key properties of methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 432.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 168984027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).