1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione

C18H23N5O2 — CID 830029

IUPAC1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H23N5O2/c1-12(2)23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyPZLRRZOMZYPCGN-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.67
Rot. Bonds5

About 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione

1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione (PubChem CID 830029) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione
PubChem CID830029
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H23N5O2/c1-12(2)23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyPZLRRZOMZYPCGN-UHFFFAOYSA-N
XLogP1.67
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione (CID 830029) is 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione?
The InChIKey is PZLRRZOMZYPCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12(2)23-14-15(21(3)18(25)22(4)16(14)24)20-17(23)19-11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,19,20).
What are the key properties of 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione?
1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione has a molecular weight of 341.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-phenylethylamino)-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 830029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).