3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione

C21H21FN4O3 — CID 2997852

IUPAC3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1
InChIInChI=1S/C21H21FN4O3/c1-2-3-9-25-19-18(24(14-23-19)13-17-8-5-10-29-17)20(27)26(21(25)28)12-15-6-4-7-16(22)11-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3
InChIKeyUBOKIRWYBGDIHT-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.99
Rot. Bonds7

About 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione

3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione (PubChem CID 2997852) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione
PubChem CID2997852
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1
InChIInChI=1S/C21H21FN4O3/c1-2-3-9-25-19-18(24(14-23-19)13-17-8-5-10-29-17)20(27)26(21(25)28)12-15-6-4-7-16(22)11-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3
InChIKeyUBOKIRWYBGDIHT-UHFFFAOYSA-N
XLogP2.99
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione (CID 2997852) is 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione is CCCCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2c1ncn2Cc1ccco1.
What is the InChIKey of 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione?
The InChIKey is UBOKIRWYBGDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-3-9-25-19-18(24(14-23-19)13-17-8-5-10-29-17)20(27)26(21(25)28)12-15-6-4-7-16(22)11-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3.
What are the key properties of 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione?
3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione has a molecular weight of 396.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(3-fluorophenyl)methyl]-7-(furan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 2997852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).