ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C11H13N5O2S2 — CID 139230771

IUPACethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cnc(C)nc2N)s1
InChIInChI=1S/C11H13N5O2S2/c1-3-18-8(17)5-19-11-16-15-10(20-11)7-4-13-6(2)14-9(7)12/h4H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyQJERCNYNEHGVJI-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 139230771) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID139230771
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC Nameethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cnc(C)nc2N)s1
InChIInChI=1S/C11H13N5O2S2/c1-3-18-8(17)5-19-11-16-15-10(20-11)7-4-13-6(2)14-9(7)12/h4H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyQJERCNYNEHGVJI-UHFFFAOYSA-N
XLogP1.54
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-Methyl-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
CID 139230761
5-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylpyrimidin-4-amine
CID 139230762
2-Methyl-5-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
CID 139230763
5-(5-Butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylpyrimidin-4-amine
CID 139230764
2-Methyl-5-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
CID 139230765
1-[[5-(4-Amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 139230766
5-[5-(2-Ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine
CID 139230768
5-[5-(3,3-Dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine
CID 139230769
Methyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 139230770
Ethyl 4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]pyrimidine-5-carboxylate
CID 20182570
Ethyl 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]acetate
CID 63222199
Ethyl 5-(5-methylpyrimidin-2-yl)sulfanyl-1,3,4-thiadiazole-2-carboxylate
CID 80604256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 139230771) is ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cnc(C)nc2N)s1.
What is the InChIKey of ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is QJERCNYNEHGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c1-3-18-8(17)5-19-11-16-15-10(20-11)7-4-13-6(2)14-9(7)12/h4H,3,5H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 311.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-amino-2-methylpyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 139230771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).