(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

C19H20BrFN4O5 — CID 55400318

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1ccc(Br)cc1F)n2C
InChIInChI=1S/C19H20BrFN4O5/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)9-30-15(26)10-29-13-6-5-11(20)8-12(13)21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28)
InChIKeyINXMZFSHOLBMDM-UHFFFAOYSA-N
MW483.29 g/mol
LogP2.25
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (PubChem CID 55400318) has the molecular formula C19H20BrFN4O5 and a molecular weight of 483.29 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
PubChem CID55400318
Molecular FormulaC19H20BrFN4O5
Molecular Weight483.29 g/mol
Exact Mass482.06
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1ccc(Br)cc1F)n2C
InChIInChI=1S/C19H20BrFN4O5/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)9-30-15(26)10-29-13-6-5-11(20)8-12(13)21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28)
InChIKeyINXMZFSHOLBMDM-UHFFFAOYSA-N
XLogP2.25
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401008
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-propan-2-ylphenoxy)acetate
CID 55640484
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328
8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
CID 60612527
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate (CID 55400318) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)COc1ccc(Br)cc1F)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
The InChIKey is INXMZFSHOLBMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O5/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)9-30-15(26)10-29-13-6-5-11(20)8-12(13)21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate has a molecular weight of 483.29 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate is sourced from PubChem (CID 55400318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).