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

C21H19ClF5N7O2 — CID 58478255

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

6-chloro-3-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478255) has the molecular formula C21H19ClF5N7O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is 6-chloro-3-[3-[5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 58478255
• Molecular Formula: C21H19ClF5N7O2
• Molecular Weight: 531.87 g/mol
• Exact Mass: 531.12
• IUPAC Name: 6-chloro-3-[3-[5-[(3,4-difluorophenyl)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(Cc3ccc(F)c(F)c3)n1)N=C(Cl)C2
• InChI: InChI=1S/C21H19ClF5N7O2/c22-16-11-13-18(28-16)32(6-1-5-21(25,26)27)20(36)33(19(13)35)7-2-8-34-30-17(29-31-34)10-12-3-4-14(23)15(24)9-12/h3-4,9H,1-2,5-8,10-11H2
• InChIKey: MHJQVLGYRHYGSM-UHFFFAOYSA-N
• XLogP: 3.12
• 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	531.87
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478255) is 6-chloro-3-[3-[5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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(Cc3ccc(F)c(F)c3)n1)N=C(Cl)C2.

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

The InChIKey is MHJQVLGYRHYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5N7O2/c22-16-11-13-18(28-16)32(6-1-5-21(25,26)27)20(36)33(19(13)35)7-2-8-34-30-17(29-31-34)10-12-3-4-14(23)15(24)9-12/h3-4,9H,1-2,5-8,10-11H2.

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

6-chloro-3-[3-[5-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 531.87 g/mol, XLogP of 3.12, 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-[(3,4-difluorophenyl)methyl]tetrazol-2-yl]propyl]-1-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).