ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C18H18FN5O3S — CID 16542967

IUPACethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc1N
InChIInChI=1S/C18H18FN5O3S/c1-2-27-17(26)14-10-22-18(23-16(14)21)28-11-15(25)24(9-3-8-20)13-6-4-12(19)5-7-13/h4-7,10H,2-3,9,11H2,1H3,(H2,21,22,23)
InChIKeyJRGGRBKKFRYROH-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.41
Rot. Bonds8

About ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 16542967) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID16542967
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Nameethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc1N
InChIInChI=1S/C18H18FN5O3S/c1-2-27-17(26)14-10-22-18(23-16(14)21)28-11-15(25)24(9-3-8-20)13-6-4-12(19)5-7-13/h4-7,10H,2-3,9,11H2,1H3,(H2,21,22,23)
InChIKeyJRGGRBKKFRYROH-UHFFFAOYSA-N
XLogP2.41
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-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

Related Compounds

ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1172846
ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16543038
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624907
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16620149
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 16542967) is ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is JRGGRBKKFRYROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-2-27-17(26)14-10-22-18(23-16(14)21)28-11-15(25)24(9-3-8-20)13-6-4-12(19)5-7-13/h4-7,10H,2-3,9,11H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16542967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).