ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate

C16H19N3O3S — CID 141021256

IUPACethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Nc2nc(SC)ncc2CO)c1
InChIInChI=1S/C16H19N3O3S/c1-3-22-14(21)8-11-5-4-6-13(7-11)18-15-12(10-20)9-17-16(19-15)23-2/h4-7,9,20H,3,8,10H2,1-2H3,(H,17,18,19)
InChIKeyRUBSPFPHMFPJMX-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.54
Rot. Bonds7

About ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate

ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 141021256) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate
PubChem CID141021256
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Nc2nc(SC)ncc2CO)c1
InChIInChI=1S/C16H19N3O3S/c1-3-22-14(21)8-11-5-4-6-13(7-11)18-15-12(10-20)9-17-16(19-15)23-2/h4-7,9,20H,3,8,10H2,1-2H3,(H,17,18,19)
InChIKeyRUBSPFPHMFPJMX-UHFFFAOYSA-N
XLogP2.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate 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

(4-anilino-2-methylsulfanylpyrimidin-5-yl)methanol
CID 10681947
[4-(4-ethoxyanilino)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905124
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
[2-methylsulfanyl-4-[(3-nitrophenyl)methylamino]pyrimidin-5-yl]methanol
CID 90436902
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate (CID 141021256) is ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1cccc(Nc2nc(SC)ncc2CO)c1.
What is the InChIKey of ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is RUBSPFPHMFPJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-22-14(21)8-11-5-4-6-13(7-11)18-15-12(10-20)9-17-16(19-15)23-2/h4-7,9,20H,3,8,10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate?
ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 333.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 141021256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).