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

C22H22ClF2N5O3 — CID 58478113

IUPAC1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCc3nnc(Cc4ccc(F)cc4F)o3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H22ClF2N5O3/c1-2-3-8-29-20-15(12-17(23)26-20)21(31)30(22(29)32)9-4-5-18-27-28-19(33-18)10-13-6-7-14(24)11-16(13)25/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyTYZKIUCLDNPZFP-UHFFFAOYSA-N
MW477.90 g/mol
LogP3.52
Rot. Bonds9

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

1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478113) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478113
Molecular FormulaC22H22ClF2N5O3
Molecular Weight477.90 g/mol
Exact Mass477.14
IUPAC Name1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCc3nnc(Cc4ccc(F)cc4F)o3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H22ClF2N5O3/c1-2-3-8-29-20-15(12-17(23)26-20)21(31)30(22(29)32)9-4-5-18-27-28-19(33-18)10-13-6-7-14(24)11-16(13)25/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyTYZKIUCLDNPZFP-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-[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-[3-[5-[(3-fluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478279
1-butyl-6-chloro-3-[3-[5-[(2,6-difluorophenyl)methyl]tetrazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478176
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
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-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478284
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
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
6-chloro-3-propyl-1-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159517885

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478113) is 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-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-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCc3nnc(Cc4ccc(F)cc4F)o3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TYZKIUCLDNPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c1-2-3-8-29-20-15(12-17(23)26-20)21(31)30(22(29)32)9-4-5-18-27-28-19(33-18)10-13-6-7-14(24)11-16(13)25/h6-7,11H,2-5,8-10,12H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-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-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).