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

C22H22ClF2N5O3 — CID 58478058

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

1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478058) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 58478058
• Molecular Formula: C22H22ClF2N5O3
• Molecular Weight: 477.90 g/mol
• Exact Mass: 477.14
• IUPAC Name: 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCCn1c2c(c(=O)n(CCCc3nc(Cc4cc(F)cc(F)c4)no3)c1=O)CC(Cl)=N2
• InChI: InChI=1S/C22H22ClF2N5O3/c1-2-3-6-29-20-16(12-17(23)26-20)21(31)30(22(29)32)7-4-5-19-27-18(28-33-19)10-13-8-14(24)11-15(25)9-13/h8-9,11H,2-7,10,12H2,1H3
• InChIKey: ZCRIDFUWDIYTEQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 95.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.90
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478058) is 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCc3nc(Cc4cc(F)cc(F)c4)no3)c1=O)CC(Cl)=N2.

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

The InChIKey is ZCRIDFUWDIYTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c1-2-3-6-29-20-16(12-17(23)26-20)21(31)30(22(29)32)7-4-5-19-27-18(28-33-19)10-13-8-14(24)11-15(25)9-13/h8-9,11H,2-7,10,12H2,1H3.

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

1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 477.90 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).