3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione

C22H19N5O5S — CID 21074013

IUPAC3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione
SMILESCc1c(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19N5O5S/c1-14-20(28)26(12-15-7-4-3-5-8-15)22(29)25(2)21(14)33-13-18-23-24-19(32-18)16-9-6-10-17(11-16)27(30)31/h3-11H,12-13H2,1-2H3
InChIKeyPOWVNOVWEGSYBI-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.15
Rot. Bonds7

About 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione

3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione (PubChem CID 21074013) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione
PubChem CID21074013
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione
SMILESCc1c(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n(C)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H19N5O5S/c1-14-20(28)26(12-15-7-4-3-5-8-15)22(29)25(2)21(14)33-13-18-23-24-19(32-18)16-9-6-10-17(11-16)27(30)31/h3-11H,12-13H2,1-2H3
InChIKeyPOWVNOVWEGSYBI-UHFFFAOYSA-N
XLogP3.15
TPSA126.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1,5-dimethyl-6-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-2,4-dione
CID 21074014
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-methyl-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 9344987
3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
CID 24851274
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-[[4-ethyl-5-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 87888654
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione (CID 21074013) is 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione is Cc1c(SCc2nnc(-c3cccc([N+](=O)[O-])c3)o2)n(C)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione?
The InChIKey is POWVNOVWEGSYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-14-20(28)26(12-15-7-4-3-5-8-15)22(29)25(2)21(14)33-13-18-23-24-19(32-18)16-9-6-10-17(11-16)27(30)31/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione?
3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione has a molecular weight of 465.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione is sourced from PubChem (CID 21074013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).