ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

C11H13ClF3N3O2 — CID 106767911

IUPACethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13ClF3N3O2/c1-2-20-9(19)4-3-5-16-8-6-7(12)17-10(18-8)11(13,14)15/h6H,2-5H2,1H3,(H,16,17,18)
InChIKeyGRLWVEBVAOTJSL-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.90
Rot. Bonds6

About ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate

ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (PubChem CID 106767911) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
PubChem CID106767911
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Nameethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13ClF3N3O2/c1-2-20-9(19)4-3-5-16-8-6-7(12)17-10(18-8)11(13,14)15/h6H,2-5H2,1H3,(H,16,17,18)
InChIKeyGRLWVEBVAOTJSL-UHFFFAOYSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
CID 80951372
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737
N-[2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 106767206
5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-1-ol
CID 107318321
2-[3-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]propoxy]ethanol
CID 106311254
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
ethyl 4-[(6-hydrazinyl-2-propylpyrimidin-4-yl)amino]butanoate
CID 80946727
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
CID 115417070
2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N,N-dimethylethanesulfonamide
CID 106341663
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136959024
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butanamide
CID 80936075
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (CID 106767911) is ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is CCOC(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The InChIKey is GRLWVEBVAOTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-2-20-9(19)4-3-5-16-8-6-7(12)17-10(18-8)11(13,14)15/h6H,2-5H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate has a molecular weight of 311.69 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 106767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).