1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C16H10F4N2O4 — CID 90363663

IUPAC1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H10F4N2O4/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-8-22-10/h1,4-8H,2-3H2
InChIKeyYAGXQVOKECVTQG-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.28
Rot. Bonds5

About 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90363663) has the molecular formula C16H10F4N2O4 and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90363663
Molecular FormulaC16H10F4N2O4
Molecular Weight370.26 g/mol
Exact Mass370.06
IUPAC Name1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C16H10F4N2O4/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-8-22-10/h1,4-8H,2-3H2
InChIKeyYAGXQVOKECVTQG-UHFFFAOYSA-N
XLogP3.28
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
3-phenyl-1-pyrimidin-4-ylpropan-1-one
CID 63989966
2-(3,4-difluorophenyl)-1-pyrimidin-4-ylethanone
CID 82920396
1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363707
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363740
2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
CID 63989758
4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
CID 612547
1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
CID 87727954
3-[benzyl(2-hydroxyethyl)amino]-1-pyrimidin-4-ylpropan-1-one
CID 46231612

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90363663) is 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is YAGXQVOKECVTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O4/c17-15(18)16(19,20)26-14-7-9(1-4-13(14)25-15)11(23)2-3-12(24)10-5-6-21-8-22-10/h1,4-8H,2-3H2.
What are the key properties of 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 370.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90363663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).