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

C19H20N4O6S — CID 2936794

IUPACethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)nc1N
InChIInChI=1S/C19H20N4O6S/c1-4-29-18(26)11-9-21-19(22-16(11)20)30-14-8-15(24)23(17(14)25)10-5-6-12(27-2)13(7-10)28-3/h5-7,9,14H,4,8H2,1-3H3,(H2,20,21,22)
InChIKeyVSWQCNCIVVEKGA-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.68
Rot. Bonds7

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

ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2936794) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID2936794
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Nameethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)nc1N
InChIInChI=1S/C19H20N4O6S/c1-4-29-18(26)11-9-21-19(22-16(11)20)30-14-8-15(24)23(17(14)25)10-5-6-12(27-2)13(7-10)28-3/h5-7,9,14H,4,8H2,1-3H3,(H2,20,21,22)
InChIKeyVSWQCNCIVVEKGA-UHFFFAOYSA-N
XLogP1.68
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (CID 2936794) is ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is VSWQCNCIVVEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-4-29-18(26)11-9-21-19(22-16(11)20)30-14-8-15(24)23(17(14)25)10-5-6-12(27-2)13(7-10)28-3/h5-7,9,14H,4,8H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(3,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2936794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).