methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate

C12H12F3N3O4 — CID 59951740

IUPACmethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCC=NOc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C12H12F3N3O4/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15/h4-6H,1-3H3/b8-6+,17-4?
InChIKeyHCOIFLMOLFNTDW-YIGRSNSWSA-N
MW319.24 g/mol
LogP2.04
Rot. Bonds5

About methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate (PubChem CID 59951740) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate
PubChem CID59951740
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Namemethyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCC=NOc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC
InChIInChI=1S/C12H12F3N3O4/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15/h4-6H,1-3H3/b8-6+,17-4?
InChIKeyHCOIFLMOLFNTDW-YIGRSNSWSA-N
XLogP2.04
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate (CID 59951740) is methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate is CC=NOc1nc(C(F)(F)F)ncc1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is HCOIFLMOLFNTDW-YIGRSNSWSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c1-4-17-22-9-7(8(6-20-2)10(19)21-3)5-16-11(18-9)12(13,14)15/h4-6H,1-3H3/b8-6+,17-4?.
What are the key properties of methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 319.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-(ethylideneamino)oxy-2-(trifluoromethyl)pyrimidin-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59951740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).