ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate

C17H16N4O4S — CID 2936580

IUPACethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N
InChIInChI=1S/C17H16N4O4S/c1-2-25-16(24)11-9-19-17(20-14(11)18)26-12-8-13(22)21(15(12)23)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,18,19,20)
InChIKeyTVFCEYDWAIHKJU-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.66
Rot. Bonds5

About ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate (PubChem CID 2936580) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
PubChem CID2936580
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Nameethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N
InChIInChI=1S/C17H16N4O4S/c1-2-25-16(24)11-9-19-17(20-14(11)18)26-12-8-13(22)21(15(12)23)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,18,19,20)
InChIKeyTVFCEYDWAIHKJU-UHFFFAOYSA-N
XLogP1.66
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate (CID 2936580) is ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CC(=O)N(c3ccccc3)C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is TVFCEYDWAIHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-2-25-16(24)11-9-19-17(20-14(11)18)26-12-8-13(22)21(15(12)23)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2936580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).