3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione

C19H23FN4O2 — CID 46047246

IUPAC3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2/c1-4-10-22-12-21-17-16(22)18(25)23(11-9-13(2)3)19(26)24(17)15-7-5-14(20)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyGGQWTPITFWDQPX-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione

3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione (PubChem CID 46047246) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
PubChem CID46047246
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2/c1-4-10-22-12-21-17-16(22)18(25)23(11-9-13(2)3)19(26)24(17)15-7-5-14(20)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyGGQWTPITFWDQPX-UHFFFAOYSA-N
XLogP2.94
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione (CID 46047246) is 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione?
The InChIKey is GGQWTPITFWDQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-4-10-22-12-21-17-16(22)18(25)23(11-9-13(2)3)19(26)24(17)15-7-5-14(20)6-8-15/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione?
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione has a molecular weight of 358.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 46047246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).