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

C18H20N4O3S — CID 172774535

IUPAC4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nnc(CSc3nc(C(C)(C)C)cc(=O)[nH]3)o2)cc1
InChIInChI=1S/C18H20N4O3S/c1-18(2,3)13-9-14(23)20-17(19-13)26-10-15-21-22-16(25-15)11-5-7-12(24-4)8-6-11/h5-9H,10H2,1-4H3,(H,19,20,23)
InChIKeyNKFJJJPKKZNVCX-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.42
Rot. Bonds5

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

4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 172774535) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID172774535
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2nnc(CSc3nc(C(C)(C)C)cc(=O)[nH]3)o2)cc1
InChIInChI=1S/C18H20N4O3S/c1-18(2,3)13-9-14(23)20-17(19-13)26-10-15-21-22-16(25-15)11-5-7-12(24-4)8-6-11/h5-9H,10H2,1-4H3,(H,19,20,23)
InChIKeyNKFJJJPKKZNVCX-UHFFFAOYSA-N
XLogP3.42
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-(1H-benzimidazol-2-ylsulfanylmethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 35431011
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 146025376
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172744451
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706588
2-(methoxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 67274190
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
CID 172864620
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 172774535) is 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(-c2nnc(CSc3nc(C(C)(C)C)cc(=O)[nH]3)o2)cc1.
What is the InChIKey of 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NKFJJJPKKZNVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-18(2,3)13-9-14(23)20-17(19-13)26-10-15-21-22-16(25-15)11-5-7-12(24-4)8-6-11/h5-9H,10H2,1-4H3,(H,19,20,23).
What are the key properties of 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 372.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 172774535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).