ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate

C17H15FN4O4S — CID 2950425

IUPACethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(F)c3)C2=O)nc1N
InChIInChI=1S/C17H15FN4O4S/c1-2-26-16(25)11-8-20-17(21-14(11)19)27-12-7-13(23)22(15(12)24)10-5-3-4-9(18)6-10/h3-6,8,12H,2,7H2,1H3,(H2,19,20,21)
InChIKeyKNFLMKKIDZQTGQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2950425) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID2950425
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC Nameethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(F)c3)C2=O)nc1N
InChIInChI=1S/C17H15FN4O4S/c1-2-26-16(25)11-8-20-17(21-14(11)19)27-12-7-13(23)22(15(12)24)10-5-3-4-9(18)6-10/h3-6,8,12H,2,7H2,1H3,(H2,19,20,21)
InChIKeyKNFLMKKIDZQTGQ-UHFFFAOYSA-N
XLogP1.80
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.80
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-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (CID 2950425) is ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(F)c3)C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is KNFLMKKIDZQTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-2-26-16(25)11-8-20-17(21-14(11)19)27-12-7-13(23)22(15(12)24)10-5-3-4-9(18)6-10/h3-6,8,12H,2,7H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 1.80, 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-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2950425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).