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

C16H14N2O4 — CID 90363740

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccc2c1OCCO2)c1ccncn1
InChIInChI=1S/C16H14N2O4/c19-13(4-5-14(20)12-6-7-17-10-18-12)11-2-1-3-15-16(11)22-9-8-21-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyAZKADKVMNJZPIX-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.09
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione (PubChem CID 90363740) 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-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
PubChem CID90363740
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cccc2c1OCCO2)c1ccncn1
InChIInChI=1S/C16H14N2O4/c19-13(4-5-14(20)12-6-7-17-10-18-12)11-2-1-3-15-16(11)22-9-8-21-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyAZKADKVMNJZPIX-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-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione with MolForge

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Related Compounds

Wnt pathway activator 2
CID 56833973
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90354903
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90355003
1-(3,4-Dimethoxyphenyl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90354684
(7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)(2,3-dimethoxyphenyl)methanone
CID 72719412
1-Pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363662
1-Pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363663
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363684
Ethane;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 144689599
7-(2-Chloro-5-fluoropyrimidin-4-yl)-2,3-dihydrochromen-4-one
CID 172821717
16-Fluoro-5-methylsulfanyl-13-oxa-4,6-diazatricyclo[12.4.0.03,8]octadeca-1(14),3,5,7,15,17-hexaen-2-one
CID 176142340
1-(3,4-Dimethoxyphenyl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90355171

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione (CID 90363740) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione is O=C(CCC(=O)c1cccc2c1OCCO2)c1ccncn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
The InChIKey is AZKADKVMNJZPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-13(4-5-14(20)12-6-7-17-10-18-12)11-2-1-3-15-16(11)22-9-8-21-15/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-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-4-ylbutane-1,4-dione is sourced from PubChem (CID 90363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).