3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione

C25H23FN6O3 — CID 39005098

IUPAC3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(Cn2cnc3cc(F)ccc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H23FN6O3/c1-2-3-11-31-20(14-30-15-27-19-12-17(26)9-10-18(19)24(30)34)28-22-21(31)23(33)29-25(35)32(22)13-16-7-5-4-6-8-16/h4-10,12,15H,2-3,11,13-14H2,1H3,(H,29,33,35)
InChIKeyCCSLGODPUXSSJC-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.63
Rot. Bonds7

About 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione

3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione (PubChem CID 39005098) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
PubChem CID39005098
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(Cn2cnc3cc(F)ccc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H23FN6O3/c1-2-3-11-31-20(14-30-15-27-19-12-17(26)9-10-18(19)24(30)34)28-22-21(31)23(33)29-25(35)32(22)13-16-7-5-4-6-8-16/h4-10,12,15H,2-3,11,13-14H2,1H3,(H,29,33,35)
InChIKeyCCSLGODPUXSSJC-UHFFFAOYSA-N
XLogP2.63
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione (CID 39005098) is 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione is CCCCn1c(Cn2cnc3cc(F)ccc3c2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione?
The InChIKey is CCSLGODPUXSSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-2-3-11-31-20(14-30-15-27-19-12-17(26)9-10-18(19)24(30)34)28-22-21(31)23(33)29-25(35)32(22)13-16-7-5-4-6-8-16/h4-10,12,15H,2-3,11,13-14H2,1H3,(H,29,33,35).
What are the key properties of 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione has a molecular weight of 474.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 39005098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).