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

C21H25ClN8O2 — CID 59395585

IUPAC3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnc(-c3cccc(C)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H25ClN8O2/c1-3-4-10-28-18-16(23-20(22)24-18)19(31)29(21(28)32)11-5-6-12-30-26-17(25-27-30)15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3,(H,23,24)
InChIKeyKTHWEXCZYPQXDC-UHFFFAOYSA-N
MW456.94 g/mol
LogP2.78
Rot. Bonds9

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

3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395585) has the molecular formula C21H25ClN8O2 and a molecular weight of 456.94 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
PubChem CID59395585
Molecular FormulaC21H25ClN8O2
Molecular Weight456.94 g/mol
Exact Mass456.18
IUPAC Name3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnc(-c3cccc(C)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H25ClN8O2/c1-3-4-10-28-18-16(23-20(22)24-18)19(31)29(21(28)32)11-5-6-12-30-26-17(25-27-30)15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3,(H,23,24)
InChIKeyKTHWEXCZYPQXDC-UHFFFAOYSA-N
XLogP2.78
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (CID 59395585) is 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCn2nnc(-c3cccc(C)c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
The InChIKey is KTHWEXCZYPQXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O2/c1-3-4-10-28-18-16(23-20(22)24-18)19(31)29(21(28)32)11-5-6-12-30-26-17(25-27-30)15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3,(H,23,24).
What are the key properties of 3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 456.94 g/mol, XLogP of 2.78, 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-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).