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

C11H13ClF3N3O2 — CID 114562676

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

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

ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (PubChem CID 114562676) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
PubChem CID114562676
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Nameethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C11H13ClF3N3O2/c1-2-20-9(19)4-3-5-16-8-6-7(11(13,14)15)17-10(12)18-8/h6H,2-5H2,1H3,(H,16,17,18)
InChIKeyXZKTVAXPYOFERB-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate (CID 114562676) is ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is CCOC(=O)CCCNc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
The InChIKey is XZKTVAXPYOFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-2-20-9(19)4-3-5-16-8-6-7(11(13,14)15)17-10(12)18-8/h6H,2-5H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate?
ethyl 4-[[2-chloro-6-(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-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 114562676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).