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

C22H22ClF2N5O3 — CID 58478222

IUPAC1-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
SMILESCCCCn1c2c(c(=O)n(CCCCc3noc(-c4c(F)cccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H22ClF2N5O3/c1-2-3-10-29-19-13(12-16(23)26-19)21(31)30(22(29)32)11-5-4-9-17-27-20(33-28-17)18-14(24)7-6-8-15(18)25/h6-8H,2-5,9-12H2,1H3
InChIKeyGPGPBKUIVNZMEP-UHFFFAOYSA-N
MW477.90 g/mol
LogP3.99
Rot. Bonds9

About 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

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 (PubChem CID 58478222) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58478222
Molecular FormulaC22H22ClF2N5O3
Molecular Weight477.90 g/mol
Exact Mass477.14
IUPAC Name1-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
SMILESCCCCn1c2c(c(=O)n(CCCCc3noc(-c4c(F)cccc4F)n3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H22ClF2N5O3/c1-2-3-10-29-19-13(12-16(23)26-19)21(31)30(22(29)32)11-5-4-9-17-27-20(33-28-17)18-14(24)7-6-8-15(18)25/h6-8H,2-5,9-12H2,1H3
InChIKeyGPGPBKUIVNZMEP-UHFFFAOYSA-N
XLogP3.99
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c2c(c(=O)n(CCCCc3noc(-c4c(F)cccc4F)n3)c1=O)CC(Cl)=N2.
What is the InChIKey of 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?
The InChIKey is GPGPBKUIVNZMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c1-2-3-10-29-19-13(12-16(23)26-19)21(31)30(22(29)32)11-5-4-9-17-27-20(33-28-17)18-14(24)7-6-8-15(18)25/h6-8H,2-5,9-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 477.90 g/mol, XLogP of 3.99, 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-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).