8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione

C19H18F6N4O3 — CID 60612527

IUPAC8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2C
InChIInChI=1S/C19H18F6N4O3/c1-3-4-5-29-15-14(16(30)27-17(29)31)28(2)13(26-15)9-32-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h6-8H,3-5,9H2,1-2H3,(H,27,30,31)
InChIKeyPZRCSIQFNXCFCG-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.84
Rot. Bonds6

About 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione

8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione (PubChem CID 60612527) has the molecular formula C19H18F6N4O3 and a molecular weight of 464.37 g/mol. Its IUPAC name is 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
PubChem CID60612527
Molecular FormulaC19H18F6N4O3
Molecular Weight464.37 g/mol
Exact Mass464.13
IUPAC Name8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2C
InChIInChI=1S/C19H18F6N4O3/c1-3-4-5-29-15-14(16(30)27-17(29)31)28(2)13(26-15)9-32-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h6-8H,3-5,9H2,1-2H3,(H,27,30,31)
InChIKeyPZRCSIQFNXCFCG-UHFFFAOYSA-N
XLogP3.84
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione (CID 60612527) is 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)n2C.
What is the InChIKey of 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is PZRCSIQFNXCFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O3/c1-3-4-5-29-15-14(16(30)27-17(29)31)28(2)13(26-15)9-32-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h6-8H,3-5,9H2,1-2H3,(H,27,30,31).
What are the key properties of 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione?
8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 464.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 60612527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).