ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H22F3N5O4S — CID 2238233

IUPACethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N
InChIInChI=1S/C20H22F3N5O4S/c1-2-32-18(30)13-10-25-19(27-17(13)24)33-11-16(29)26-14-9-12(20(21,22)23)3-4-15(14)28-5-7-31-8-6-28/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyLIXHUQBBNZCTCB-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.82
Rot. Bonds7

About ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2238233) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2238233
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Nameethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N
InChIInChI=1S/C20H22F3N5O4S/c1-2-32-18(30)13-10-25-19(27-17(13)24)33-11-16(29)26-14-9-12(20(21,22)23)3-4-15(14)28-5-7-31-8-6-28/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H2,24,25,27)
InChIKeyLIXHUQBBNZCTCB-UHFFFAOYSA-N
XLogP2.82
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate 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 ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 2238233) is ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is LIXHUQBBNZCTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-2-32-18(30)13-10-25-19(27-17(13)24)33-11-16(29)26-14-9-12(20(21,22)23)3-4-15(14)28-5-7-31-8-6-28/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H2,24,25,27).
What are the key properties of ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2238233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).