8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C20H21N5O3 — CID 657471

IUPAC8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-23-17-16(18(26)24(2)20(23)27)25(11-10-14-7-4-3-5-8-14)19(22-17)21-13-15-9-6-12-28-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyJKYQSQPOROKTBD-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.88
Rot. Bonds6

About 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 657471) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID657471
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-23-17-16(18(26)24(2)20(23)27)25(11-10-14-7-4-3-5-8-14)19(22-17)21-13-15-9-6-12-28-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyJKYQSQPOROKTBD-UHFFFAOYSA-N
XLogP1.88
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 657471) is 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccco3)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is JKYQSQPOROKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23-17-16(18(26)24(2)20(23)27)25(11-10-14-7-4-3-5-8-14)19(22-17)21-13-15-9-6-12-28-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-ylmethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 657471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).