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

C19H20ClFN8O2 — CID 59395784

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

8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 59395784) has the molecular formula C19H20ClFN8O2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
• PubChem CID: 59395784
• Molecular Formula: C19H20ClFN8O2
• Molecular Weight: 446.87 g/mol
• Exact Mass: 446.14
• IUPAC Name: 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3)n2)c(=O)c2[nH]c(Cl)nc21
• InChI: InChI=1S/C19H20ClFN8O2/c1-2-8-27-16-15(22-18(20)23-16)17(30)28(19(27)31)9-3-10-29-25-14(24-26-29)11-12-4-6-13(21)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,22,23)
• InChIKey: YMDUMWBZAQMWQU-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.87
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The IUPAC name of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 59395784) is 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The canonical SMILES for 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3)n2)c(=O)c2[nH]c(Cl)nc21.

What is the InChIKey of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

The InChIKey is YMDUMWBZAQMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN8O2/c1-2-8-27-16-15(22-18(20)23-16)17(30)28(19(27)31)9-3-10-29-25-14(24-26-29)11-12-4-6-13(21)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,22,23).

What are the key properties of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?

8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 446.87 g/mol, XLogP of 1.76, 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-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).