dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

C20H19N3O6S — CID 2945720

IUPACdimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIInChI=1S/C20H19N3O6S/c1-10-5-11(2)22-20(21-10)30-15-9-16(24)23(17(15)25)14-7-12(18(26)28-3)6-13(8-14)19(27)29-4/h5-8,15H,9H2,1-4H3
InChIKeyNSDABNPTMOJLCA-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.09
Rot. Bonds5

About dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 2945720) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
PubChem CID2945720
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Namedimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIInChI=1S/C20H19N3O6S/c1-10-5-11(2)22-20(21-10)30-15-9-16(24)23(17(15)25)14-7-12(18(26)28-3)6-13(8-14)19(27)29-4/h5-8,15H,9H2,1-4H3
InChIKeyNSDABNPTMOJLCA-UHFFFAOYSA-N
XLogP2.09
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-{2-[(4,6-dimethyl-2-pyrimidinyl)amino]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}isophthalate
CID 1267183
3-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 650951
Ethyl 4-{3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
CID 2933233
Methyl 3-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136477
Methyl 3-((2-amino-6-methylpyrimidin-4-yl)amino)-5-(methoxycarbonyl)benzoate
CID 463012
Dimethyl 5-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)isophthalate
CID 5738305
Dimethyl 2-(2-((4,6-dimethylpyrimidin-2-yl)thio)acetamido)terephthalate
CID 1265512
Methyl 3-[({[4-(4-methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]benzoate
CID 2235748
Methyl 3-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]benzoate
CID 2236958
Dimethyl 5-({[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}amino)isophthalate
CID 1248666
Methyl 3-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1688671
dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate
CID 2942667

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 2945720) is dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1.
What is the InChIKey of dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is NSDABNPTMOJLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-10-5-11(2)22-20(21-10)30-15-9-16(24)23(17(15)25)14-7-12(18(26)28-3)6-13(8-14)19(27)29-4/h5-8,15H,9H2,1-4H3.
What are the key properties of dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2945720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).