methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate

C12H16F3N3O2 — CID 60732154

IUPACmethyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-20-10(19)5-3-2-4-7-16-11-17-8-6-9(18-11)12(13,14)15/h6,8H,2-5,7H2,1H3,(H,16,17,18)
InChIKeyRHAZPHFZEOAKNU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.64
Rot. Bonds7

About methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate

methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate (PubChem CID 60732154) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate
PubChem CID60732154
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O2/c1-20-10(19)5-3-2-4-7-16-11-17-8-6-9(18-11)12(13,14)15/h6,8H,2-5,7H2,1H3,(H,16,17,18)
InChIKeyRHAZPHFZEOAKNU-UHFFFAOYSA-N
XLogP2.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate 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 methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate (CID 60732154) is methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate is COC(=O)CCCCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate?
The InChIKey is RHAZPHFZEOAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-10(19)5-3-2-4-7-16-11-17-8-6-9(18-11)12(13,14)15/h6,8H,2-5,7H2,1H3,(H,16,17,18).
What are the key properties of methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate?
methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate has a molecular weight of 291.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoate is sourced from PubChem (CID 60732154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).