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

C19H24N4O3S — CID 50758221

IUPACethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2cc(C)ccc2C)nc1N
InChIInChI=1S/C19H24N4O3S/c1-5-15(17(24)22-14-9-11(3)7-8-12(14)4)27-19-21-10-13(16(20)23-19)18(25)26-6-2/h7-10,15H,5-6H2,1-4H3,(H,22,24)(H2,20,21,23)
InChIKeyUFFWVZZGPOJIHT-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.36
Rot. Bonds7

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

ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 50758221) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID50758221
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(CC)C(=O)Nc2cc(C)ccc2C)nc1N
InChIInChI=1S/C19H24N4O3S/c1-5-15(17(24)22-14-9-11(3)7-8-12(14)4)27-19-21-10-13(16(20)23-19)18(25)26-6-2/h7-10,15H,5-6H2,1-4H3,(H,22,24)(H2,20,21,23)
InChIKeyUFFWVZZGPOJIHT-UHFFFAOYSA-N
XLogP3.36
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[1-(2,5-dimethylanilino)-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-[(2S)-1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742723
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758202
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758224
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)butanamide
CID 23858516
ethyl 4-amino-2-[(2S)-1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742761
ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742770
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 50758221) is ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(CC)C(=O)Nc2cc(C)ccc2C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UFFWVZZGPOJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-5-15(17(24)22-14-9-11(3)7-8-12(14)4)27-19-21-10-13(16(20)23-19)18(25)26-6-2/h7-10,15H,5-6H2,1-4H3,(H,22,24)(H2,20,21,23).
What are the key properties of ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 50758221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).