3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione

C19H20N6O3 — CID 143405150

IUPAC3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccc3)n1)c(=O)n2C
InChIInChI=1S/C19H20N6O3/c1-12-20-15-16(21-12)24(2)19(27)25(18(15)26)11-7-6-10-14-22-17(28-23-14)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyRKXPKCBJLMHCPH-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.80
Rot. Bonds6

About 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione

3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione (PubChem CID 143405150) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione
PubChem CID143405150
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccc3)n1)c(=O)n2C
InChIInChI=1S/C19H20N6O3/c1-12-20-15-16(21-12)24(2)19(27)25(18(15)26)11-7-6-10-14-22-17(28-23-14)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyRKXPKCBJLMHCPH-UHFFFAOYSA-N
XLogP1.80
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione?
The IUPAC name of 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione (CID 143405150) is 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(CCCCc1noc(-c3ccccc3)n1)c(=O)n2C.
What is the InChIKey of 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione?
The InChIKey is RKXPKCBJLMHCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-12-20-15-16(21-12)24(2)19(27)25(18(15)26)11-7-6-10-14-22-17(28-23-14)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione?
3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 143405150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).