ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C14H18N4O2S — CID 132597856

IUPACethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(N2CCCC2)[nH]c2cnc(SC)nc12
InChIInChI=1S/C14H18N4O2S/c1-3-20-13(19)10-11-9(8-15-14(17-11)21-2)16-12(10)18-6-4-5-7-18/h8,16H,3-7H2,1-2H3
InChIKeyCXOPSSVGIXUQRS-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 132597856) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID132597856
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Nameethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c(N2CCCC2)[nH]c2cnc(SC)nc12
InChIInChI=1S/C14H18N4O2S/c1-3-20-13(19)10-11-9(8-15-14(17-11)21-2)16-12(10)18-6-4-5-7-18/h8,16H,3-7H2,1-2H3
InChIKeyCXOPSSVGIXUQRS-UHFFFAOYSA-N
XLogP2.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
diethyl 2-oxo-6-piperidin-1-yl-1H-pyridine-3,5-dicarboxylate
CID 3810203
ethyl 4-methyl-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carboxylate
CID 168654698
ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
CID 913206
ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
ethyl 4-methyl-6-pyrrolidin-1-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134028
ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773540
ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 19154736
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
5-ethoxycarbonyl-7-methyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 70883038
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 132597856) is ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c(N2CCCC2)[nH]c2cnc(SC)nc12.
What is the InChIKey of ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is CXOPSSVGIXUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-20-13(19)10-11-9(8-15-14(17-11)21-2)16-12(10)18-6-4-5-7-18/h8,16H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 132597856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).