3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione

C19H24FN5O2 — CID 17463125

IUPAC3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(F)ccc1C)n2CC
InChIInChI=1S/C19H24FN5O2/c1-4-6-9-25-17-16(18(26)23-19(25)27)24(5-2)15(22-17)11-21-14-10-13(20)8-7-12(14)3/h7-8,10,21H,4-6,9,11H2,1-3H3,(H,23,26,27)
InChIKeyNRKAFTAPKFKXOW-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.77
Rot. Bonds7

About 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione (PubChem CID 17463125) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
PubChem CID17463125
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(F)ccc1C)n2CC
InChIInChI=1S/C19H24FN5O2/c1-4-6-9-25-17-16(18(26)23-19(25)27)24(5-2)15(22-17)11-21-14-10-13(20)8-7-12(14)3/h7-8,10,21H,4-6,9,11H2,1-3H3,(H,23,26,27)
InChIKeyNRKAFTAPKFKXOW-UHFFFAOYSA-N
XLogP2.77
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione (CID 17463125) is 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(F)ccc1C)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione?
The InChIKey is NRKAFTAPKFKXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-4-6-9-25-17-16(18(26)23-19(25)27)24(5-2)15(22-17)11-21-14-10-13(20)8-7-12(14)3/h7-8,10,21H,4-6,9,11H2,1-3H3,(H,23,26,27).
What are the key properties of 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione has a molecular weight of 373.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(5-fluoro-2-methylanilino)methyl]purine-2,6-dione is sourced from PubChem (CID 17463125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).