4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C13H9Br2N3O3 — CID 24573477

IUPAC4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(Br)cc2Br)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9Br2N3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3
InChIKeyGJIQQTBHLRANCT-UHFFFAOYSA-N
MW415.04 g/mol
LogP2.27
Rot. Bonds2

About 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 24573477) has the molecular formula C13H9Br2N3O3 and a molecular weight of 415.04 g/mol. Its IUPAC name is 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID24573477
Molecular FormulaC13H9Br2N3O3
Molecular Weight415.04 g/mol
Exact Mass412.90
IUPAC Name4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(Br)cc2Br)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9Br2N3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3
InChIKeyGJIQQTBHLRANCT-UHFFFAOYSA-N
XLogP2.27
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 24573477) is 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(Oc2ccc(Br)cc2Br)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is GJIQQTBHLRANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3.
What are the key properties of 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 415.04 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 24573477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).