3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione

C24H25FN4O3 — CID 17410118

IUPAC3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(Cc1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-3-4-12-27-16-26-22-21(27)23(30)29(15-18-10-11-20(32-2)19(25)13-18)24(31)28(22)14-17-8-6-5-7-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3
InChIKeyNUAKXZMRJIIVAV-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.40
Rot. Bonds8

About 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione

3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 17410118) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID17410118
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(Cc1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25FN4O3/c1-3-4-12-27-16-26-22-21(27)23(30)29(15-18-10-11-20(32-2)19(25)13-18)24(31)28(22)14-17-8-6-5-7-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3
InChIKeyNUAKXZMRJIIVAV-UHFFFAOYSA-N
XLogP3.40
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione (CID 17410118) is 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione is CCCCn1cnc2c1c(=O)n(Cc1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is NUAKXZMRJIIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-3-4-12-27-16-26-22-21(27)23(30)29(15-18-10-11-20(32-2)19(25)13-18)24(31)28(22)14-17-8-6-5-7-9-17/h5-11,13,16H,3-4,12,14-15H2,1-2H3.
What are the key properties of 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione?
3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 436.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 17410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).