1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol

C14H14F3N3O — CID 68820227

IUPAC1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol
SMILESCCc1cc(NC(C)O)nc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H14F3N3O/c1-3-9-6-12(18-7(2)21)20-14(19-9)8-4-10(15)13(17)11(16)5-8/h4-7,21H,3H2,1-2H3,(H,18,19,20)
InChIKeyFFEMXRJYVFKRFM-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.87
Rot. Bonds4

About 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol

1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol (PubChem CID 68820227) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol
PubChem CID68820227
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol
SMILESCCc1cc(NC(C)O)nc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H14F3N3O/c1-3-9-6-12(18-7(2)21)20-14(19-9)8-4-10(15)13(17)11(16)5-8/h4-7,21H,3H2,1-2H3,(H,18,19,20)
InChIKeyFFEMXRJYVFKRFM-UHFFFAOYSA-N
XLogP2.87
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol (CID 68820227) is 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol is CCc1cc(NC(C)O)nc(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol?
The InChIKey is FFEMXRJYVFKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-3-9-6-12(18-7(2)21)20-14(19-9)8-4-10(15)13(17)11(16)5-8/h4-7,21H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol?
1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol has a molecular weight of 297.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 68820227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).