3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione

C18H21FN4O3 — CID 51214746

IUPAC3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccccc1F)n2CC
InChIInChI=1S/C18H21FN4O3/c1-3-5-10-23-16-15(17(24)21-18(23)25)22(4-2)14(20-16)11-26-13-9-7-6-8-12(13)19/h6-9H,3-5,10-11H2,1-2H3,(H,21,24,25)
InChIKeyUTIVCNUDQGQFKM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.42
Rot. Bonds7

About 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione (PubChem CID 51214746) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
PubChem CID51214746
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccccc1F)n2CC
InChIInChI=1S/C18H21FN4O3/c1-3-5-10-23-16-15(17(24)21-18(23)25)22(4-2)14(20-16)11-26-13-9-7-6-8-12(13)19/h6-9H,3-5,10-11H2,1-2H3,(H,21,24,25)
InChIKeyUTIVCNUDQGQFKM-UHFFFAOYSA-N
XLogP2.42
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
CID 17463125
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione (CID 51214746) is 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccccc1F)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione?
The InChIKey is UTIVCNUDQGQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-3-5-10-23-16-15(17(24)21-18(23)25)22(4-2)14(20-16)11-26-13-9-7-6-8-12(13)19/h6-9H,3-5,10-11H2,1-2H3,(H,21,24,25).
What are the key properties of 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione has a molecular weight of 360.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione is sourced from PubChem (CID 51214746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).