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

C20H23ClN8O2 — CID 59395872

IUPAC8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccccc3C)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-3-9-27-17-16(22-19(21)23-17)18(30)28(20(27)31)10-6-11-29-25-15(24-26-29)12-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,22,23)
InChIKeyWGZGAMQTEUXHEN-UHFFFAOYSA-N
MW442.91 g/mol
LogP1.93
Rot. Bonds8

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

8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 59395872) has the molecular formula C20H23ClN8O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
PubChem CID59395872
Molecular FormulaC20H23ClN8O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccccc3C)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-3-9-27-17-16(22-19(21)23-17)18(30)28(20(27)31)10-6-11-29-25-15(24-26-29)12-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,22,23)
InChIKeyWGZGAMQTEUXHEN-UHFFFAOYSA-N
XLogP1.93
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione with MolForge

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Related Compounds

3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395698
8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395784
8-chloro-1-[3-[5-[[3-fluoro-2,4-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 58478132
8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395873
8-chloro-1-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395554
8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395816
8-chloro-1-[3-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 59395854
3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395585
8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395648
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
8-chloro-1-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-3-(3,3,3-trifluoropropyl)-7H-purine-2,6-dione
CID 59395564
3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395814

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 59395872) is 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnc(Cc3ccccc3C)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is WGZGAMQTEUXHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O2/c1-3-9-27-17-16(22-19(21)23-17)18(30)28(20(27)31)10-6-11-29-25-15(24-26-29)12-14-8-5-4-7-13(14)2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,22,23).
What are the key properties of 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).