8-chloro-1,3-dimethyl-7H-purine-2,6-dione

C7H7ClN4O2 — CID 10661

IUPAC8-chloro-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKeyRYIGNEOBDRVTHA-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.39
Rot. Bonds

About 8-chloro-1,3-dimethyl-7H-purine-2,6-dione

8-chloro-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 10661) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID10661
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name8-chloro-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKeyRYIGNEOBDRVTHA-UHFFFAOYSA-N
XLogP-0.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7H-purine-2,6-dione (CID 10661) is 8-chloro-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is RYIGNEOBDRVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10).
What are the key properties of 8-chloro-1,3-dimethyl-7H-purine-2,6-dione?
8-chloro-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 214.61 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 10661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).