methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate

C11H13N3O4S — CID 168693573

IUPACmethyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1
InChIInChI=1S/C11H13N3O4S/c1-18-10(17)6-3-9(16)14(5-6)7-4-8(15)13-11(12-7)19-2/h4,6H,3,5H2,1-2H3,(H,12,13,15)
InChIKeyICGQFNZKDNSJDA-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.02
Rot. Bonds3

About methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693573) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693573
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Namemethyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1
InChIInChI=1S/C11H13N3O4S/c1-18-10(17)6-3-9(16)14(5-6)7-4-8(15)13-11(12-7)19-2/h4,6H,3,5H2,1-2H3,(H,12,13,15)
InChIKeyICGQFNZKDNSJDA-UHFFFAOYSA-N
XLogP0.02
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
[1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675816
methyl 1-(5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693953
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696114
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl 1-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695182
methyl 1-(5-bromo-6-chloropyrazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694974
methyl 1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695406
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate (CID 168693573) is methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(=O)[nH]c(SC)n2)C1.
What is the InChIKey of methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ICGQFNZKDNSJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-18-10(17)6-3-9(16)14(5-6)7-4-8(15)13-11(12-7)19-2/h4,6H,3,5H2,1-2H3,(H,12,13,15).
What are the key properties of methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).