6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C21H25N5O6S — CID 4040991

IUPAC6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)cc1OC
InChIInChI=1S/C21H25N5O6S/c1-11(2)9-26-17(22)16(19(28)25(3)21(26)29)13(27)10-33-20-24-23-18(32-20)12-6-7-14(30-4)15(8-12)31-5/h6-8,11H,9-10,22H2,1-5H3
InChIKeyJTASEJIULJZYHJ-UHFFFAOYSA-N
MW475.53 g/mol
LogP1.83
Rot. Bonds9

About 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 4040991) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID4040991
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)cc1OC
InChIInChI=1S/C21H25N5O6S/c1-11(2)9-26-17(22)16(19(28)25(3)21(26)29)13(27)10-33-20-24-23-18(32-20)12-6-7-14(30-4)15(8-12)31-5/h6-8,11H,9-10,22H2,1-5H3
InChIKeyJTASEJIULJZYHJ-UHFFFAOYSA-N
XLogP1.83
TPSA144.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 46531106
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 9362151
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4800558
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4826471
6-amino-5-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 16524218
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 4819871
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 4815431
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 9362147

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 4040991) is 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is COc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)cc1OC.
What is the InChIKey of 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is JTASEJIULJZYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-11(2)9-26-17(22)16(19(28)25(3)21(26)29)13(27)10-33-20-24-23-18(32-20)12-6-7-14(30-4)15(8-12)31-5/h6-8,11H,9-10,22H2,1-5H3.
What are the key properties of 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 475.53 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4040991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).