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

C12H15N5O3S — CID 37146289

IUPACethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnc(CC)o2)nc1N
InChIInChI=1S/C12H15N5O3S/c1-3-8-16-17-9(20-8)6-21-12-14-5-7(10(13)15-12)11(18)19-4-2/h5H,3-4,6H2,1-2H3,(H2,13,14,15)
InChIKeySHDNLYBUIACGKF-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.47
Rot. Bonds6

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

ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 37146289) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID37146289
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Nameethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nnc(CC)o2)nc1N
InChIInChI=1S/C12H15N5O3S/c1-3-8-16-17-9(20-8)6-21-12-14-5-7(10(13)15-12)11(18)19-4-2/h5H,3-4,6H2,1-2H3,(H2,13,14,15)
InChIKeySHDNLYBUIACGKF-UHFFFAOYSA-N
XLogP1.47
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.47
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-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 37146289) is ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nnc(CC)o2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is SHDNLYBUIACGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-3-8-16-17-9(20-8)6-21-12-14-5-7(10(13)15-12)11(18)19-4-2/h5H,3-4,6H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.47, 6 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-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 37146289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).