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

C22H24Cl2N6O4 — CID 59395409

IUPAC3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)ccc3OC)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24Cl2N6O4/c1-3-4-9-29-19-18(26-21(24)27-19)20(31)30(22(29)32)10-5-6-17-25-16(28-34-17)12-13-11-14(23)7-8-15(13)33-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,27)
InChIKeyVFVZWQQSXYWRPH-UHFFFAOYSA-N
MW507.38 g/mol
LogP3.61
Rot. Bonds10

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

3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395409) has the molecular formula C22H24Cl2N6O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395409
Molecular FormulaC22H24Cl2N6O4
Molecular Weight507.38 g/mol
Exact Mass506.12
IUPAC Name3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)ccc3OC)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24Cl2N6O4/c1-3-4-9-29-19-18(26-21(24)27-19)20(31)30(22(29)32)10-5-6-17-25-16(28-34-17)12-13-11-14(23)7-8-15(13)33-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,27)
InChIKeyVFVZWQQSXYWRPH-UHFFFAOYSA-N
XLogP3.61
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (CID 59395409) is 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)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-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2nc(Cc3cc(Cl)ccc3OC)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is VFVZWQQSXYWRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O4/c1-3-4-9-29-19-18(26-21(24)27-19)20(31)30(22(29)32)10-5-6-17-25-16(28-34-17)12-13-11-14(23)7-8-15(13)33-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 507.38 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).