7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione

C20H24N4O2 — CID 6448583

IUPAC7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H24N4O2/c1-4-13-23-18-17(19(25)24(14-5-2)20(23)26)22(3)16(21-18)12-11-15-9-7-6-8-10-15/h6-12H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyWDTJCQXFAJILPY-VAWYXSNFSA-N
MW352.44 g/mol
LogP2.89
Rot. Bonds6

About 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione

7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione (PubChem CID 6448583) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione
PubChem CID6448583
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIInChI=1S/C20H24N4O2/c1-4-13-23-18-17(19(25)24(14-5-2)20(23)26)22(3)16(21-18)12-11-15-9-7-6-8-10-15/h6-12H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyWDTJCQXFAJILPY-VAWYXSNFSA-N
XLogP2.89
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione (CID 6448583) is 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O.
What is the InChIKey of 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione?
The InChIKey is WDTJCQXFAJILPY-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-13-23-18-17(19(25)24(14-5-2)20(23)26)22(3)16(21-18)12-11-15-9-7-6-8-10-15/h6-12H,4-5,13-14H2,1-3H3/b12-11+.
What are the key properties of 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione?
7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione has a molecular weight of 352.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[(E)-2-phenylethenyl]-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 6448583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).