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

C18H14F3N7O2 — CID 168984011

IUPACmethyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)n2)n1)c1cncnc1
InChIInChI=1S/C18H14F3N7O2/c1-30-16(29)12(11-5-22-8-23-6-11)7-28-9-24-15(27-28)14-4-13(10-2-3-10)25-17(26-14)18(19,20)21/h4-10H,2-3H2,1H3/b12-7+
InChIKeyMPJWDJPMCQKHGK-KPKJPENVSA-N
MW417.35 g/mol
LogP2.59
Rot. Bonds5

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

methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 168984011) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID168984011
Molecular FormulaC18H14F3N7O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Namemethyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)n2)n1)c1cncnc1
InChIInChI=1S/C18H14F3N7O2/c1-30-16(29)12(11-5-22-8-23-6-11)7-28-9-24-15(27-28)14-4-13(10-2-3-10)25-17(26-14)18(19,20)21/h4-10H,2-3H2,1H3/b12-7+
InChIKeyMPJWDJPMCQKHGK-KPKJPENVSA-N
XLogP2.59
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 168984011) is methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is COC(=O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)n2)n1)c1cncnc1.
What is the InChIKey of methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is MPJWDJPMCQKHGK-KPKJPENVSA-N. The full InChI is InChI=1S/C18H14F3N7O2/c1-30-16(29)12(11-5-22-8-23-6-11)7-28-9-24-15(27-28)14-4-13(10-2-3-10)25-17(26-14)18(19,20)21/h4-10H,2-3H2,1H3/b12-7+.
What are the key properties of methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 417.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[6-cyclopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 168984011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).