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

C19H21F3N4O5S — CID 16542990

IUPACethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nc1N
InChIInChI=1S/C19H21F3N4O5S/c1-3-30-17(28)12-9-24-18(26-16(12)23)32-10-15(27)25-13-8-11(19(20,21)22)4-5-14(13)31-7-6-29-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyNDACRPMXNOXFHD-UHFFFAOYSA-N
MW474.46 g/mol
LogP3.01
Rot. Bonds10

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

ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 16542990) has the molecular formula C19H21F3N4O5S and a molecular weight of 474.46 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID16542990
Molecular FormulaC19H21F3N4O5S
Molecular Weight474.46 g/mol
Exact Mass474.12
IUPAC Nameethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nc1N
InChIInChI=1S/C19H21F3N4O5S/c1-3-30-17(28)12-9-24-18(26-16(12)23)32-10-15(27)25-13-8-11(19(20,21)22)4-5-14(13)31-7-6-29-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26)
InChIKeyNDACRPMXNOXFHD-UHFFFAOYSA-N
XLogP3.01
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 16542990) is ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NDACRPMXNOXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O5S/c1-3-30-17(28)12-9-24-18(26-16(12)23)32-10-15(27)25-13-8-11(19(20,21)22)4-5-14(13)31-7-6-29-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,25,27)(H2,23,24,26).
What are the key properties of ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 474.46 g/mol, XLogP of 3.01, 10 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-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16542990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).