ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H20N4O3S — CID 20913474

IUPACethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)c2cccc(C)c2)nc1N
InChIInChI=1S/C17H20N4O3S/c1-4-24-16(23)13-9-19-17(20-15(13)18)25-10-14(22)21(3)12-7-5-6-11(2)8-12/h5-9H,4,10H2,1-3H3,(H2,18,19,20)
InChIKeyBMQXYXMHXZOAIG-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 20913474) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID20913474
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)c2cccc(C)c2)nc1N
InChIInChI=1S/C17H20N4O3S/c1-4-24-16(23)13-9-19-17(20-15(13)18)25-10-14(22)21(3)12-7-5-6-11(2)8-12/h5-9H,4,10H2,1-3H3,(H2,18,19,20)
InChIKeyBMQXYXMHXZOAIG-UHFFFAOYSA-N
XLogP2.30
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[2-(N,3-dimethylanilino)-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-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 20913474) is ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(C)c2cccc(C)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BMQXYXMHXZOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-4-24-16(23)13-9-19-17(20-15(13)18)25-10-14(22)21(3)12-7-5-6-11(2)8-12/h5-9H,4,10H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 20913474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).