3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C13H18N4OS — CID 30469739

IUPAC3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H18N4OS/c1-4-5-6-11-16-12(18-17-11)8-19-13-14-9(2)7-10(3)15-13/h7H,4-6,8H2,1-3H3
InChIKeySVVUZTNIOGQEDP-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.11
Rot. Bonds6

About 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 30469739) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID30469739
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2nc(C)cc(C)n2)n1
InChIInChI=1S/C13H18N4OS/c1-4-5-6-11-16-12(18-17-11)8-19-13-14-9(2)7-10(3)15-13/h7H,4-6,8H2,1-3H3
InChIKeySVVUZTNIOGQEDP-UHFFFAOYSA-N
XLogP3.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 30469739) is 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1noc(CSc2nc(C)cc(C)n2)n1.
What is the InChIKey of 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is SVVUZTNIOGQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-5-6-11-16-12(18-17-11)8-19-13-14-9(2)7-10(3)15-13/h7H,4-6,8H2,1-3H3.
What are the key properties of 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 278.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30469739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).