8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

C12H17ClN4O2 — CID 3239845

IUPAC8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17ClN4O2/c1-7(2)5-6-17-8-9(14-11(17)13)15(3)12(19)16(4)10(8)18/h7H,5-6H2,1-4H3
InChIKeyKICUYHNUVXFUQT-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.13
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 3239845) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID3239845
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17ClN4O2/c1-7(2)5-6-17-8-9(14-11(17)13)15(3)12(19)16(4)10(8)18/h7H,5-6H2,1-4H3
InChIKeyKICUYHNUVXFUQT-UHFFFAOYSA-N
XLogP1.13
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (CID 3239845) is 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is KICUYHNUVXFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-7(2)5-6-17-8-9(14-11(17)13)15(3)12(19)16(4)10(8)18/h7H,5-6H2,1-4H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 284.75 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 3239845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).