1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione

C15H10F2N2O4 — CID 90363684

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H10F2N2O4/c16-15(17)22-13-4-1-9(7-14(13)23-15)11(20)2-3-12(21)10-5-6-18-8-19-10/h1,4-8H,2-3H2
InChIKeySHGBNIPTEPSJMU-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.64
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione (PubChem CID 90363684) has the molecular formula C15H10F2N2O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
PubChem CID90363684
Molecular FormulaC15H10F2N2O4
Molecular Weight320.25 g/mol
Exact Mass320.06
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H10F2N2O4/c16-15(17)22-13-4-1-9(7-14(13)23-15)11(20)2-3-12(21)10-5-6-18-8-19-10/h1,4-8H,2-3H2
InChIKeySHGBNIPTEPSJMU-UHFFFAOYSA-N
XLogP2.64
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione (CID 90363684) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione is O=C(CCC(=O)c1ccncn1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The InChIKey is SHGBNIPTEPSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O4/c16-15(17)22-13-4-1-9(7-14(13)23-15)11(20)2-3-12(21)10-5-6-18-8-19-10/h1,4-8H,2-3H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione has a molecular weight of 320.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione is sourced from PubChem (CID 90363684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).