8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione

C19H18ClN5O4 — CID 24530524

IUPAC8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)c2cccc(N3CCCC3=O)c2)n(C)c1=O
InChIInChI=1S/C19H18ClN5O4/c1-22-16-15(17(28)23(2)19(22)29)25(18(20)21-16)10-13(26)11-5-3-6-12(9-11)24-8-4-7-14(24)27/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyHFBUAOCMXZNXDU-UHFFFAOYSA-N
MW415.84 g/mol
LogP1.10
Rot. Bonds4

About 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione (PubChem CID 24530524) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
PubChem CID24530524
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)c2cccc(N3CCCC3=O)c2)n(C)c1=O
InChIInChI=1S/C19H18ClN5O4/c1-22-16-15(17(28)23(2)19(22)29)25(18(20)21-16)10-13(26)11-5-3-6-12(9-11)24-8-4-7-14(24)27/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyHFBUAOCMXZNXDU-UHFFFAOYSA-N
XLogP1.10
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione with MolForge

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Related Compounds

8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
CID 9201799
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
CID 27312707
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 47029857
N-(5-methyl-2-pyridinyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 51250769
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8018077
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione (CID 24530524) is 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2cccc(N3CCCC3=O)c2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione?
The InChIKey is HFBUAOCMXZNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-22-16-15(17(28)23(2)19(22)29)25(18(20)21-16)10-13(26)11-5-3-6-12(9-11)24-8-4-7-14(24)27/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione has a molecular weight of 415.84 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 24530524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).