1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione

C26H34FN2O6P — CID 156804009

IUPAC1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OC)c(=O)[nH]c1=O
InChIInChI=1S/C26H34FN2O6P/c1-9-16-13-29(24(31)28-23(16)30)11-10-17(32-8)14-33-36-34-15-18-21(27)19(25(2,3)4)12-20(22(18)35-36)26(5,6)7/h1,12-13,17H,10-11,14-15H2,2-8H3,(H,28,30,31)
InChIKeyGSQKOVVMWFBUBO-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.51
Rot. Bonds7

About 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione

1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione (PubChem CID 156804009) has the molecular formula C26H34FN2O6P and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
PubChem CID156804009
Molecular FormulaC26H34FN2O6P
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OC)c(=O)[nH]c1=O
InChIInChI=1S/C26H34FN2O6P/c1-9-16-13-29(24(31)28-23(16)30)11-10-17(32-8)14-33-36-34-15-18-21(27)19(25(2,3)4)12-20(22(18)35-36)26(5,6)7/h1,12-13,17H,10-11,14-15H2,2-8H3,(H,28,30,31)
InChIKeyGSQKOVVMWFBUBO-UHFFFAOYSA-N
XLogP4.51
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione (CID 156804009) is 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione is C#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OC)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione?
The InChIKey is GSQKOVVMWFBUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN2O6P/c1-9-16-13-29(24(31)28-23(16)30)11-10-17(32-8)14-33-36-34-15-18-21(27)19(25(2,3)4)12-20(22(18)35-36)26(5,6)7/h1,12-13,17H,10-11,14-15H2,2-8H3,(H,28,30,31).
What are the key properties of 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione?
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione has a molecular weight of 520.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 156804009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).