4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one

C16H16N4O3S — CID 154772580

IUPAC4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(C)c(OCc2nnc(SCc3cc(=O)[nH]cn3)o2)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-4-11(2)13(5-10)22-7-15-19-20-16(23-15)24-8-12-6-14(21)18-9-17-12/h3-6,9H,7-8H2,1-2H3,(H,17,18,21)
InChIKeyDTNLXFFIXYRDIW-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.64
Rot. Bonds6

About 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one

4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 154772580) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID154772580
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccc(C)c(OCc2nnc(SCc3cc(=O)[nH]cn3)o2)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-4-11(2)13(5-10)22-7-15-19-20-16(23-15)24-8-12-6-14(21)18-9-17-12/h3-6,9H,7-8H2,1-2H3,(H,17,18,21)
InChIKeyDTNLXFFIXYRDIW-UHFFFAOYSA-N
XLogP2.64
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one (CID 154772580) is 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc(C)c(OCc2nnc(SCc3cc(=O)[nH]cn3)o2)c1.
What is the InChIKey of 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is DTNLXFFIXYRDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-3-4-11(2)13(5-10)22-7-15-19-20-16(23-15)24-8-12-6-14(21)18-9-17-12/h3-6,9H,7-8H2,1-2H3,(H,17,18,21).
What are the key properties of 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one?
4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 344.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).