4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H17BrN4O4 — CID 133273669

IUPAC4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H17BrN4O4/c1-9(10-6-13-14(7-12(10)18)26-5-4-25-13)20-15-11(8-19)16(23)22(3)17(24)21(15)2/h6-7,9,20H,4-5H2,1-3H3
InChIKeyWMFQLHQDCVONBE-UHFFFAOYSA-N
MW421.25 g/mol
LogP1.66
Rot. Bonds3

About 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133273669) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133273669
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H17BrN4O4/c1-9(10-6-13-14(7-12(10)18)26-5-4-25-13)20-15-11(8-19)16(23)22(3)17(24)21(15)2/h6-7,9,20H,4-5H2,1-3H3
InChIKeyWMFQLHQDCVONBE-UHFFFAOYSA-N
XLogP1.66
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133273669) is 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is WMFQLHQDCVONBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-9(10-6-13-14(7-12(10)18)26-5-4-25-13)20-15-11(8-19)16(23)22(3)17(24)21(15)2/h6-7,9,20H,4-5H2,1-3H3.
What are the key properties of 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 421.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133273669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).