3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione

C17H18ClFN4O3 — CID 9202738

IUPAC3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(F)cc1Cl)n2C
InChIInChI=1S/C17H18ClFN4O3/c1-3-4-7-23-15-14(16(24)21-17(23)25)22(2)13(20-15)9-26-12-6-5-10(19)8-11(12)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,21,24,25)
InChIKeyMQTSOIGEWGMYDE-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.59
Rot. Bonds6

About 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione

3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione (PubChem CID 9202738) has the molecular formula C17H18ClFN4O3 and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
PubChem CID9202738
Molecular FormulaC17H18ClFN4O3
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC Name3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(F)cc1Cl)n2C
InChIInChI=1S/C17H18ClFN4O3/c1-3-4-7-23-15-14(16(24)21-17(23)25)22(2)13(20-15)9-26-12-6-5-10(19)8-11(12)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,21,24,25)
InChIKeyMQTSOIGEWGMYDE-UHFFFAOYSA-N
XLogP2.59
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2,4-dichlorophenoxy)methyl]-3,7-dimethylpurine-2,6-dione
CID 47073068
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2,4-difluorobenzoate
CID 4792928
(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-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55400877
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55393985

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione (CID 9202738) is 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(F)cc1Cl)n2C.
What is the InChIKey of 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
The InChIKey is MQTSOIGEWGMYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O3/c1-3-4-7-23-15-14(16(24)21-17(23)25)22(2)13(20-15)9-26-12-6-5-10(19)8-11(12)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,21,24,25).
What are the key properties of 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione has a molecular weight of 380.81 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 9202738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).