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

C18H18N4O5S — CID 661595

IUPACethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(OC)c3)C2=O)nc1N
InChIInChI=1S/C18H18N4O5S/c1-3-27-17(25)12-9-20-18(21-15(12)19)28-13-8-14(23)22(16(13)24)10-5-4-6-11(7-10)26-2/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21)
InChIKeyZYWGVINEFWCSNZ-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.67
Rot. Bonds6

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

ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 661595) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID661595
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(OC)c3)C2=O)nc1N
InChIInChI=1S/C18H18N4O5S/c1-3-27-17(25)12-9-20-18(21-15(12)19)28-13-8-14(23)22(16(13)24)10-5-4-6-11(7-10)26-2/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21)
InChIKeyZYWGVINEFWCSNZ-UHFFFAOYSA-N
XLogP1.67
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10590140, Example 219
CID 132089081
Ethyl 4-amino-2-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592649
Ethyl 4-amino-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 655566
2-Methylsulfanyl-pyrimidine-5-carboxylic acid (3-methoxy-phenyl)-amide
CID 6489027
N-(3-methoxyphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20913531
Ethyl 4-amino-2-{[1-(3,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2936794
2-[(4-Acetylamino-3-methoxy-phenylcarbamoyl)-methylsulfanyl]-4-amino-pyrimidine-5-carboxylic acid ethyl ester
CID 649250
4-Amino-2-[(3-methoxy-4-propionylamino-phenylcarbamoyl)-methylsulfanyl]-pyrimidine-5-carboxylic acid ethyl ester
CID 656053
Ethyl 4-amino-2-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}pyrimidine-5-carboxylate
CID 647812
Ethyl 4-amino-2-({2-[(3-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 1148925
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate (CID 661595) is ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CC(=O)N(c3cccc(OC)c3)C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is ZYWGVINEFWCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-3-27-17(25)12-9-20-18(21-15(12)19)28-13-8-14(23)22(16(13)24)10-5-4-6-11(7-10)26-2/h4-7,9,13H,3,8H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 661595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).