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

C21H22ClN5O3 — CID 58478159

IUPAC3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c2c(c(=O)n(CCCc3nc(Cc4ccccc4)no3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H22ClN5O3/c1-2-10-26-19-15(13-16(22)23-19)20(28)27(21(26)29)11-6-9-18-24-17(25-30-18)12-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyMQMDWOSOEAYMMM-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.85
Rot. Bonds8

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

3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478159) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478159
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c2c(c(=O)n(CCCc3nc(Cc4ccccc4)no3)c1=O)CC(Cl)=N2
InChIInChI=1S/C21H22ClN5O3/c1-2-10-26-19-15(13-16(22)23-19)20(28)27(21(26)29)11-6-9-18-24-17(25-30-18)12-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyMQMDWOSOEAYMMM-UHFFFAOYSA-N
XLogP2.85
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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-[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
12-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-chloro-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081717
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
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874
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-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
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
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-fluoro-6-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478344

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCn1c2c(c(=O)n(CCCc3nc(Cc4ccccc4)no3)c1=O)CC(Cl)=N2.
What is the InChIKey of 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MQMDWOSOEAYMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-10-26-19-15(13-16(22)23-19)20(28)27(21(26)29)11-6-9-18-24-17(25-30-18)12-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 427.89 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).