ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

C12H12N4O4S — CID 114574193

IUPACethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2cc(=O)[nH]c(C3CC3)n2)o1
InChIInChI=1S/C12H12N4O4S/c1-2-19-11(18)10-15-16-12(20-10)21-8-5-7(17)13-9(14-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,14,17)
InChIKeyBSAADIXATFBUBT-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.36
Rot. Bonds5

About ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 114574193) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID114574193
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Nameethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2cc(=O)[nH]c(C3CC3)n2)o1
InChIInChI=1S/C12H12N4O4S/c1-2-19-11(18)10-15-16-12(20-10)21-8-5-7(17)13-9(14-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,14,17)
InChIKeyBSAADIXATFBUBT-UHFFFAOYSA-N
XLogP1.36
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]benzoic acid
CID 114574032
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
2-cyclopropyl-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824093
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700515
ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700057
ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700297
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 137007673
ethyl 5-(2-bromo-4-cyanophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700522
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007497

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 114574193) is ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2cc(=O)[nH]c(C3CC3)n2)o1.
What is the InChIKey of ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is BSAADIXATFBUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-2-19-11(18)10-15-16-12(20-10)21-8-5-7(17)13-9(14-8)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,14,17).
What are the key properties of ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 308.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 114574193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).