methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate

C13H16N4O2S2 — CID 133430325

IUPACmethyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncnc3nc(SC)sc23)C1
InChIInChI=1S/C13H16N4O2S2/c1-13(11(18)19-2)4-5-17(6-13)10-8-9(14-7-15-10)16-12(20-3)21-8/h7H,4-6H2,1-3H3
InChIKeyDUPRMQYYVMKRHE-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate

methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate (PubChem CID 133430325) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate
PubChem CID133430325
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Namemethyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncnc3nc(SC)sc23)C1
InChIInChI=1S/C13H16N4O2S2/c1-13(11(18)19-2)4-5-17(6-13)10-8-9(14-7-15-10)16-12(20-3)21-8/h7H,4-6H2,1-3H3
InChIKeyDUPRMQYYVMKRHE-UHFFFAOYSA-N
XLogP2.20
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
CID 139355711
methyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 167845501
methyl 3-methyl-1-pyrimidin-2-ylpyrrolidine-3-carboxylate
CID 133362806
3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
CID 133426611
methyl 1-(3-cyanopyrazin-2-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362759
methyl 1-(6-chloro-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362813
methyl 3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoate
CID 133425064
5-methyl-3-[[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 133342848
methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate
CID 156540993
methyl 3-methyl-1-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 133362775
methyl 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methylpyrrolidine-3-carboxylate
CID 133430323
N,3-dimethyl-1-[5-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 106322506

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate (CID 133430325) is methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate is COC(=O)C1(C)CCN(c2ncnc3nc(SC)sc23)C1.
What is the InChIKey of methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate?
The InChIKey is DUPRMQYYVMKRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-13(11(18)19-2)4-5-17(6-13)10-8-9(14-7-15-10)16-12(20-3)21-8/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate?
methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 133430325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).