2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one

C18H18N4O4S — CID 172864620

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1
InChIInChI=1S/C18H18N4O4S/c1-18(2,3)13-7-14(23)20-17(19-13)27-8-15-21-16(22-26-15)10-4-5-11-12(6-10)25-9-24-11/h4-7H,8-9H2,1-3H3,(H,19,20,23)
InChIKeyZUYMRURAIYUSFB-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.14
Rot. Bonds4

About 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one (PubChem CID 172864620) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
PubChem CID172864620
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1
InChIInChI=1S/C18H18N4O4S/c1-18(2,3)13-7-14(23)20-17(19-13)27-8-15-21-16(22-26-15)10-4-5-11-12(6-10)25-9-24-11/h4-7H,8-9H2,1-3H3,(H,19,20,23)
InChIKeyZUYMRURAIYUSFB-UHFFFAOYSA-N
XLogP3.14
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417557
4-ethyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922231
4-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-tert-butyl-1,4-benzoxazin-3-one
CID 45498716
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
CID 174233588
3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 91895139
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one (CID 172864620) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one?
The InChIKey is ZUYMRURAIYUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-18(2,3)13-7-14(23)20-17(19-13)27-8-15-21-16(22-26-15)10-4-5-11-12(6-10)25-9-24-11/h4-7H,8-9H2,1-3H3,(H,19,20,23).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one has a molecular weight of 386.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 172864620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).