ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

C11H13N5O3S — CID 78906341

IUPACethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnc(C)o2)nc1N
InChIInChI=1S/C11H13N5O3S/c1-3-18-10(17)7-4-13-11(14-9(7)12)20-5-8-16-15-6(2)19-8/h4H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyBDZRYZWGFKITFD-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.22
Rot. Bonds5

About ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 78906341) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID78906341
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Nameethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnc(C)o2)nc1N
InChIInChI=1S/C11H13N5O3S/c1-3-18-10(17)7-4-13-11(14-9(7)12)20-5-8-16-15-6(2)19-8/h4H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyBDZRYZWGFKITFD-UHFFFAOYSA-N
XLogP1.22
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 78906341) is ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nnc(C)o2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is BDZRYZWGFKITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-3-18-10(17)7-4-13-11(14-9(7)12)20-5-8-16-15-6(2)19-8/h4H,3,5H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 78906341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).