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

C20H21Cl3N8O2 — CID 59395814

IUPAC3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnc(-c3cc(Cl)cc(Cl)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H21Cl3N8O2/c1-2-3-6-29-17-15(24-19(23)25-17)18(32)30(20(29)33)7-4-5-8-31-27-16(26-28-31)12-9-13(21)11-14(22)10-12/h9-11H,2-8H2,1H3,(H,24,25)
InChIKeyLTMYSEOJPXUNTL-UHFFFAOYSA-N
MW511.80 g/mol
LogP3.78
Rot. Bonds9

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

3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395814) has the molecular formula C20H21Cl3N8O2 and a molecular weight of 511.80 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
PubChem CID59395814
Molecular FormulaC20H21Cl3N8O2
Molecular Weight511.80 g/mol
Exact Mass510.09
IUPAC Name3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnc(-c3cc(Cl)cc(Cl)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H21Cl3N8O2/c1-2-3-6-29-17-15(24-19(23)25-17)18(32)30(20(29)33)7-4-5-8-31-27-16(26-28-31)12-9-13(21)11-14(22)10-12/h9-11H,2-8H2,1H3,(H,24,25)
InChIKeyLTMYSEOJPXUNTL-UHFFFAOYSA-N
XLogP3.78
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (CID 59395814) is 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCn2nnc(-c3cc(Cl)cc(Cl)c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The InChIKey is LTMYSEOJPXUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N8O2/c1-2-3-6-29-17-15(24-19(23)25-17)18(32)30(20(29)33)7-4-5-8-31-27-16(26-28-31)12-9-13(21)11-14(22)10-12/h9-11H,2-8H2,1H3,(H,24,25).
What are the key properties of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 511.80 g/mol, XLogP of 3.78, 9 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-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).