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

C13H15N5O3S — CID 47069713

IUPACethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2noc(C3CC3)n2)nc1N
InChIInChI=1S/C13H15N5O3S/c1-2-20-12(19)8-5-15-13(17-10(8)14)22-6-9-16-11(21-18-9)7-3-4-7/h5,7H,2-4,6H2,1H3,(H2,14,15,17)
InChIKeySPOZXMJIJXUTMJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.79
Rot. Bonds6

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

ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 47069713) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID47069713
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Nameethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2noc(C3CC3)n2)nc1N
InChIInChI=1S/C13H15N5O3S/c1-2-20-12(19)8-5-15-13(17-10(8)14)22-6-9-16-11(21-18-9)7-3-4-7/h5,7H,2-4,6H2,1H3,(H2,14,15,17)
InChIKeySPOZXMJIJXUTMJ-UHFFFAOYSA-N
XLogP1.79
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 47069713) is ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2noc(C3CC3)n2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is SPOZXMJIJXUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-2-20-12(19)8-5-15-13(17-10(8)14)22-6-9-16-11(21-18-9)7-3-4-7/h5,7H,2-4,6H2,1H3,(H2,14,15,17).
What are the key properties of ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 1.79, 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-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 47069713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).