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

C22H24ClN5O3 — CID 59395513

IUPAC3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2ncc(-c3ccccc3)o2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24ClN5O3/c1-2-3-12-27-19-18(25-21(23)26-19)20(29)28(22(27)30)13-8-7-11-17-24-14-16(31-17)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,25,26)
InChIKeyDYBKWYJUJAMXSP-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.02
Rot. Bonds9

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

3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione (PubChem CID 59395513) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
PubChem CID59395513
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2ncc(-c3ccccc3)o2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C22H24ClN5O3/c1-2-3-12-27-19-18(25-21(23)26-19)20(29)28(22(27)30)13-8-7-11-17-24-14-16(31-17)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,25,26)
InChIKeyDYBKWYJUJAMXSP-UHFFFAOYSA-N
XLogP4.02
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione (CID 59395513) is 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCc2ncc(-c3ccccc3)o2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione?
The InChIKey is DYBKWYJUJAMXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-3-12-27-19-18(25-21(23)26-19)20(29)28(22(27)30)13-8-7-11-17-24-14-16(31-17)15-9-5-4-6-10-15/h4-6,9-10,14H,2-3,7-8,11-13H2,1H3,(H,25,26).
What are the key properties of 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione has a molecular weight of 441.92 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).