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

C21H20ClF4N7O2 — CID 58478144

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

6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478144) has the molecular formula C21H20ClF4N7O2 and a molecular weight of 513.88 g/mol. Its IUPAC name is 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 58478144
• Molecular Formula: C21H20ClF4N7O2
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.13
• IUPAC Name: 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCn1c2c(c(=O)n(CCCn3nnc(Cc4ccc(F)c(C(F)(F)F)c4)n3)c1=O)CC(Cl)=N2
• InChI: InChI=1S/C21H20ClF4N7O2/c1-2-6-31-18-13(11-16(22)27-18)19(34)32(20(31)35)7-3-8-33-29-17(28-30-33)10-12-4-5-15(23)14(9-12)21(24,25)26/h4-5,9H,2-3,6-8,10-11H2,1H3
• InChIKey: GXGMWKKZVWUFNT-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 99.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478144) is 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCn1c2c(c(=O)n(CCCn3nnc(Cc4ccc(F)c(C(F)(F)F)c4)n3)c1=O)CC(Cl)=N2.

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

The InChIKey is GXGMWKKZVWUFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N7O2/c1-2-6-31-18-13(11-16(22)27-18)19(34)32(20(31)35)7-3-8-33-29-17(28-30-33)10-12-4-5-15(23)14(9-12)21(24,25)26/h4-5,9H,2-3,6-8,10-11H2,1H3.

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

6-chloro-3-[3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 513.88 g/mol, XLogP of 3.07, 8 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).