ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

C18H22N4O4S — CID 50758202

IUPACethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccccc2OC)nc1N
InChIInChI=1S/C18H22N4O4S/c1-4-14(16(23)21-12-8-6-7-9-13(12)25-3)27-18-20-10-11(15(19)22-18)17(24)26-5-2/h6-10,14H,4-5H2,1-3H3,(H,21,23)(H2,19,20,22)
InChIKeyOCQOIXCSGAMFQT-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.75
Rot. Bonds8

About ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 50758202) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID50758202
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccccc2OC)nc1N
InChIInChI=1S/C18H22N4O4S/c1-4-14(16(23)21-12-8-6-7-9-13(12)25-3)27-18-20-10-11(15(19)22-18)17(24)26-5-2/h6-10,14H,4-5H2,1-3H3,(H,21,23)(H2,19,20,22)
InChIKeyOCQOIXCSGAMFQT-UHFFFAOYSA-N
XLogP2.75
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]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-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
ethyl 4-amino-2-[(2S)-1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742761
ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758221
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758224
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717
ethyl 4-amino-2-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 50758202) is ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(CC)C(=O)Nc2ccccc2OC)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is OCQOIXCSGAMFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-14(16(23)21-12-8-6-7-9-13(12)25-3)27-18-20-10-11(15(19)22-18)17(24)26-5-2/h6-10,14H,4-5H2,1-3H3,(H,21,23)(H2,19,20,22).
What are the key properties of ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 50758202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).