3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione

C20H21FN6O3 — CID 18449484

IUPAC3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncc(F)o3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C20H21FN6O3/c1-2-8-27-19(28)17-18(25-15(24-17)10-16-23-11-14(21)30-16)26(20(27)29)9-7-12-3-5-13(22)6-4-12/h3-6,11H,2,7-10,22H2,1H3,(H,24,25)
InChIKeyQXPFQMPIGYXGTJ-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.84
Rot. Bonds7

About 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 18449484) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
PubChem CID18449484
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncc(F)o3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C20H21FN6O3/c1-2-8-27-19(28)17-18(25-15(24-17)10-16-23-11-14(21)30-16)26(20(27)29)9-7-12-3-5-13(22)6-4-12/h3-6,11H,2,7-10,22H2,1H3,(H,24,25)
InChIKeyQXPFQMPIGYXGTJ-UHFFFAOYSA-N
XLogP1.84
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione (CID 18449484) is 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ncc(F)o3)nc2n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is QXPFQMPIGYXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-2-8-27-19(28)17-18(25-15(24-17)10-16-23-11-14(21)30-16)26(20(27)29)9-7-12-3-5-13(22)6-4-12/h3-6,11H,2,7-10,22H2,1H3,(H,24,25).
What are the key properties of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 412.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 18449484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).