1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione

C16H14N2O4 — CID 90355003

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O4/c19-12(3-4-13(20)16-17-6-1-7-18-16)11-2-5-14-15(10-11)22-9-8-21-14/h1-2,5-7,10H,3-4,8-9H2
InChIKeyOULQPTMDMCUHAK-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione (PubChem CID 90355003) 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-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
PubChem CID90355003
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N2O4/c19-12(3-4-13(20)16-17-6-1-7-18-16)11-2-5-14-15(10-11)22-9-8-21-14/h1-2,5-7,10H,3-4,8-9H2
InChIKeyOULQPTMDMCUHAK-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

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione (CID 90355003) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione is O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
The InChIKey is OULQPTMDMCUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-12(3-4-13(20)16-17-6-1-7-18-16)11-2-5-14-15(10-11)22-9-8-21-14/h1-2,5-7,10H,3-4,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-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-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90355003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).