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

C22H22ClF4N7O2 — CID 58478101

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

1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478101) has the molecular formula C22H22ClF4N7O2 and a molecular weight of 527.91 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 58478101
• Molecular Formula: C22H22ClF4N7O2
• Molecular Weight: 527.91 g/mol
• Exact Mass: 527.15
• IUPAC Name: 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cc(C(F)(F)F)ccc4F)n3)c1=O)CC(Cl)=N2
• InChI: InChI=1S/C22H22ClF4N7O2/c1-2-3-7-32-19-15(12-17(23)28-19)20(35)33(21(32)36)8-4-9-34-30-18(29-31-34)11-13-10-14(22(25,26)27)5-6-16(13)24/h5-6,10H,2-4,7-9,11-12H2,1H3
• InChIKey: NFVARVQMYMTXFE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 99.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.91
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478101) is 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCn3nnc(Cc4cc(C(F)(F)F)ccc4F)n3)c1=O)CC(Cl)=N2.

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

The InChIKey is NFVARVQMYMTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N7O2/c1-2-3-7-32-19-15(12-17(23)28-19)20(35)33(21(32)36)8-4-9-34-30-18(29-31-34)11-13-10-14(22(25,26)27)5-6-16(13)24/h5-6,10H,2-4,7-9,11-12H2,1H3.

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

1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 527.91 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-chloro-3-[3-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).