6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C21H20ClF4N7O2 — CID 58478085

About 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478085) has the molecular formula C21H20ClF4N7O2 and a molecular weight of 513.88 g/mol. Its IUPAC name is 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 58478085
• Molecular Formula: C21H20ClF4N7O2
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.13
• IUPAC Name: 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: O=c1c2c(n(CCCC(F)(F)F)c(=O)n1CCCn1nnc(Cc3ccccc3F)n1)N=C(Cl)C2
• InChI: InChI=1S/C21H20ClF4N7O2/c22-16-12-14-18(27-16)31(8-3-7-21(24,25)26)20(35)32(19(14)34)9-4-10-33-29-17(28-30-33)11-13-5-1-2-6-15(13)23/h1-2,5-6H,3-4,7-12H2
• InChIKey: WKQPGCUBQYOVJY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478085) is 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is O=c1c2c(n(CCCC(F)(F)F)c(=O)n1CCCn1nnc(Cc3ccccc3F)n1)N=C(Cl)C2.

What is the InChIKey of 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is WKQPGCUBQYOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N7O2/c22-16-12-14-18(27-16)31(8-3-7-21(24,25)26)20(35)32(19(14)34)9-4-10-33-29-17(28-30-33)11-13-5-1-2-6-15(13)23/h1-2,5-6H,3-4,7-12H2.

What are the key properties of 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 513.88 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).