3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione

C21H21Cl3N6O3 — CID 59395785

IUPAC3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)cc(Cl)c3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H21Cl3N6O3/c1-2-3-6-29-18-17(26-20(24)27-18)19(31)30(21(29)32)7-4-5-16-25-15(28-33-16)10-12-8-13(22)11-14(23)9-12/h8-9,11H,2-7,10H2,1H3,(H,26,27)
InChIKeyHNQSNBGGHHBXGL-UHFFFAOYSA-N
MW511.80 g/mol
LogP4.25
Rot. Bonds9

About 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395785) has the molecular formula C21H21Cl3N6O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395785
Molecular FormulaC21H21Cl3N6O3
Molecular Weight511.80 g/mol
Exact Mass510.07
IUPAC Name3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)cc(Cl)c3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H21Cl3N6O3/c1-2-3-6-29-18-17(26-20(24)27-18)19(31)30(21(29)32)7-4-5-16-25-15(28-33-16)10-12-8-13(22)11-14(23)9-12/h8-9,11H,2-7,10H2,1H3,(H,26,27)
InChIKeyHNQSNBGGHHBXGL-UHFFFAOYSA-N
XLogP4.25
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (CID 59395785) is 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)cc(Cl)c3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is HNQSNBGGHHBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N6O3/c1-2-3-6-29-18-17(26-20(24)27-18)19(31)30(21(29)32)7-4-5-16-25-15(28-33-16)10-12-8-13(22)11-14(23)9-12/h8-9,11H,2-7,10H2,1H3,(H,26,27).
What are the key properties of 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 511.80 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).