3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione

C18H20F2N4O4 — CID 5217242

IUPAC3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2C
InChIInChI=1S/C18H20F2N4O4/c1-4-5-8-24-15-13(16(25)22-18(24)26)23(2)14(21-15)10-6-7-11(28-17(19)20)12(9-10)27-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,22,25,26)
InChIKeyMRUJOISNWJPJPY-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.50
Rot. Bonds7

About 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione

3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione (PubChem CID 5217242) has the molecular formula C18H20F2N4O4 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione
PubChem CID5217242
Molecular FormulaC18H20F2N4O4
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2C
InChIInChI=1S/C18H20F2N4O4/c1-4-5-8-24-15-13(16(25)22-18(24)26)23(2)14(21-15)10-6-7-11(28-17(19)20)12(9-10)27-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,22,25,26)
InChIKeyMRUJOISNWJPJPY-UHFFFAOYSA-N
XLogP2.50
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione (CID 5217242) is 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)F)c(OC)c1)n2C.
What is the InChIKey of 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione?
The InChIKey is MRUJOISNWJPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4/c1-4-5-8-24-15-13(16(25)22-18(24)26)23(2)14(21-15)10-6-7-11(28-17(19)20)12(9-10)27-3/h6-7,9,17H,4-5,8H2,1-3H3,(H,22,25,26).
What are the key properties of 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione?
3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione has a molecular weight of 394.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[4-(difluoromethoxy)-3-methoxyphenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 5217242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).