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

C21H24ClN5O3S — CID 58478090

IUPAC6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCCc3noc(-c4ccsc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H24ClN5O3S/c1-2-3-5-9-26-18-15(12-16(22)23-18)20(28)27(21(26)29)10-6-4-7-17-24-19(30-25-17)14-8-11-31-13-14/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyRFZHZBTUOLZVHT-UHFFFAOYSA-N
MW461.98 g/mol
LogP4.16
Rot. Bonds10

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

6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478090) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478090
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCCc3noc(-c4ccsc4)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H24ClN5O3S/c1-2-3-5-9-26-18-15(12-16(22)23-18)20(28)27(21(26)29)10-6-4-7-17-24-19(30-25-17)14-8-11-31-13-14/h8,11,13H,2-7,9-10,12H2,1H3
InChIKeyRFZHZBTUOLZVHT-UHFFFAOYSA-N
XLogP4.16
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
1-butyl-6-chloro-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478228
1-butyl-6-chloro-3-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478222
1-butyl-6-chloro-3-[4-[5-(2-fluoro-6-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478344
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]-1-butyl-6-chloro-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478066
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478159
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134
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
1-butyl-6-chloro-3-[4-[5-(4-chlorophenyl)tetrazol-2-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478303
1-butyl-6-chloro-3-[3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478314
1-butyl-6-chloro-3-[3-[3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478047
6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478354

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478090) is 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCCn1c2c(c(=O)n(CCCCc3noc(-c4ccsc4)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RFZHZBTUOLZVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-2-3-5-9-26-18-15(12-16(22)23-18)20(28)27(21(26)29)10-6-4-7-17-24-19(30-25-17)14-8-11-31-13-14/h8,11,13H,2-7,9-10,12H2,1H3.
What are the key properties of 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 461.98 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).