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

C12H13ClF3N3O — CID 23638741

IUPAC(Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1CO/N=C1\CN=CNC1
InChIInChI=1S/C12H12F3N3O.ClH/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);1H
InChIKeyOWVRXKWAQQEMBN-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.63
Rot. Bonds3

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

(Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride (PubChem CID 23638741) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride.

Molecular Properties

Compound Name(Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride
PubChem CID23638741
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name(Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride
SMILESCl.FC(F)(F)c1ccccc1CO/N=C1\CN=CNC1
InChIInChI=1S/C12H12F3N3O.ClH/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);1H
InChIKeyOWVRXKWAQQEMBN-UHFFFAOYSA-N
XLogP2.63
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.63
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 (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride?
The IUPAC name of (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride (CID 23638741) is (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride.
What is the SMILES notation for (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride?
The canonical SMILES for (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride is Cl.FC(F)(F)c1ccccc1CO/N=C1\CN=CNC1.
What is the InChIKey of (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride?
The InChIKey is OWVRXKWAQQEMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O.ClH/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);1H.
What are the key properties of (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride?
(Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride has a molecular weight of 307.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[2-(trifluoromethyl)phenyl]methoxy]-4,6-dihydro-1H-pyrimidin-5-imine;hydrochloride is sourced from PubChem (CID 23638741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).