(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine

C12H12F3N3O — CID 23638742

IUPAC(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine
SMILESFC(F)(F)c1ccccc1CO/N=C1/CN=CNC1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)11-4-2-1-3-9(11)7-19-18-10-5-16-8-17-6-10/h1-4,8H,5-7H2,(H,16,17)
InChIKeyBLZSMMNFESXLCF-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.21
Rot. Bonds3

About (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine

(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine (PubChem CID 23638742) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine.

Molecular Properties

Compound Name(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine
PubChem CID23638742
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine
SMILESFC(F)(F)c1ccccc1CO/N=C1/CN=CNC1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)11-4-2-1-3-9(11)7-19-18-10-5-16-8-17-6-10/h1-4,8H,5-7H2,(H,16,17)
InChIKeyBLZSMMNFESXLCF-UHFFFAOYSA-N
XLogP2.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine?
The IUPAC name of (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine (CID 23638742) is (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine.
What is the SMILES notation for (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine?
The canonical SMILES for (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine is FC(F)(F)c1ccccc1CO/N=C1/CN=CNC1.
What is the InChIKey of (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine?
The InChIKey is BLZSMMNFESXLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)11-4-2-1-3-9(11)7-19-18-10-5-16-8-17-6-10/h1-4,8H,5-7H2,(H,16,17).
What are the key properties of (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine?
(E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine has a molecular weight of 271.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine is sourced from PubChem (CID 23638742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).