1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione

C24H30N4O4 — CID 154943132

IUPAC1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC4CCOCC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C24H30N4O4/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)11-8-17-6-9-19(10-7-17)32-16-18-12-14-31-15-13-18/h6-11,18H,4-5,12-16H2,1-3H3/b11-8+
InChIKeyQRPKMUWCWDTRON-DHZHZOJOSA-N
MW438.53 g/mol
LogP2.91
Rot. Bonds7

About 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione

1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione (PubChem CID 154943132) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione
PubChem CID154943132
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC4CCOCC4)cc3)n2C)n(CC)c1=O
InChIInChI=1S/C24H30N4O4/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)11-8-17-6-9-19(10-7-17)32-16-18-12-14-31-15-13-18/h6-11,18H,4-5,12-16H2,1-3H3/b11-8+
InChIKeyQRPKMUWCWDTRON-DHZHZOJOSA-N
XLogP2.91
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione (CID 154943132) is 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC4CCOCC4)cc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione?
The InChIKey is QRPKMUWCWDTRON-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)11-8-17-6-9-19(10-7-17)32-16-18-12-14-31-15-13-18/h6-11,18H,4-5,12-16H2,1-3H3/b11-8+.
What are the key properties of 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione?
1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione has a molecular weight of 438.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-[(E)-2-[4-(oxan-4-ylmethoxy)phenyl]ethenyl]purine-2,6-dione is sourced from PubChem (CID 154943132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).