1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione

C16H14N2O4 — CID 90363742

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccc2c1OCCO2)c1ncccn1
InChIInChI=1S/C16H14N2O4/c19-12(5-6-13(20)16-17-7-2-8-18-16)11-3-1-4-14-15(11)22-10-9-21-14/h1-4,7-8H,5-6,9-10H2
InChIKeyNJQYUWUPXJCGCV-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 90363742) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
PubChem CID90363742
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccc2c1OCCO2)c1ncccn1
InChIInChI=1S/C16H14N2O4/c19-12(5-6-13(20)16-17-7-2-8-18-16)11-3-1-4-14-15(11)22-10-9-21-14/h1-4,7-8H,5-6,9-10H2
InChIKeyNJQYUWUPXJCGCV-UHFFFAOYSA-N
XLogP2.09
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363740
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
2-(3,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105412185
N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103893036
2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105088823
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062740
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105128880

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 90363742) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione is O=C(CCC(=O)c1cccc2c1OCCO2)c1ncccn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The InChIKey is NJQYUWUPXJCGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-12(5-6-13(20)16-17-7-2-8-18-16)11-3-1-4-14-15(11)22-10-9-21-14/h1-4,7-8H,5-6,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione has a molecular weight of 298.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90363742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).