8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

C18H21ClN4O3 — CID 1267855

IUPAC8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H21ClN4O3/c1-11(2)9-10-23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)26-13-7-5-12(19)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyCNHNKXBHSVEPNE-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.93
Rot. Bonds5

About 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione

8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 1267855) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID1267855
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H21ClN4O3/c1-11(2)9-10-23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)26-13-7-5-12(19)6-8-13/h5-8,11H,9-10H2,1-4H3
InChIKeyCNHNKXBHSVEPNE-UHFFFAOYSA-N
XLogP2.93
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione (CID 1267855) is 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is CNHNKXBHSVEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11(2)9-10-23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)26-13-7-5-12(19)6-8-13/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione?
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 376.84 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 1267855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).