8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione

C13H12ClN5O2 — CID 564229

IUPAC8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccncc2)n(C)c1=O
InChIInChI=1S/C13H12ClN5O2/c1-17-10-9(11(20)18(2)13(17)21)19(12(14)16-10)7-8-3-5-15-6-4-8/h3-6H,7H2,1-2H3
InChIKeyRVRRJTJSTZTEPK-UHFFFAOYSA-N
MW305.72 g/mol
LogP0.53
Rot. Bonds2

About 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione

8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione (PubChem CID 564229) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.72 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
PubChem CID564229
Molecular FormulaC13H12ClN5O2
Molecular Weight305.72 g/mol
Exact Mass305.07
IUPAC Name8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccncc2)n(C)c1=O
InChIInChI=1S/C13H12ClN5O2/c1-17-10-9(11(20)18(2)13(17)21)19(12(14)16-10)7-8-3-5-15-6-4-8/h3-6H,7H2,1-2H3
InChIKeyRVRRJTJSTZTEPK-UHFFFAOYSA-N
XLogP0.53
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione (CID 564229) is 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2ccncc2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
The InChIKey is RVRRJTJSTZTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-17-10-9(11(20)18(2)13(17)21)19(12(14)16-10)7-8-3-5-15-6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione?
8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione has a molecular weight of 305.72 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-(pyridin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 564229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).