1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile

C13H8Cl3N3O3 — CID 24587413

IUPAC1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile
SMILESCn1c(Oc2cc(Cl)c(Cl)cc2Cl)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H8Cl3N3O3/c1-18-11(20)6(5-17)12(19(2)13(18)21)22-10-4-8(15)7(14)3-9(10)16/h3-4H,1-2H3
InChIKeyYUAKLTLTRUPHDP-UHFFFAOYSA-N
MW360.58 g/mol
LogP2.71
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile (PubChem CID 24587413) has the molecular formula C13H8Cl3N3O3 and a molecular weight of 360.58 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile
PubChem CID24587413
Molecular FormulaC13H8Cl3N3O3
Molecular Weight360.58 g/mol
Exact Mass358.96
IUPAC Name1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile
SMILESCn1c(Oc2cc(Cl)c(Cl)cc2Cl)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H8Cl3N3O3/c1-18-11(20)6(5-17)12(19(2)13(18)21)22-10-4-8(15)7(14)3-9(10)16/h3-4H,1-2H3
InChIKeyYUAKLTLTRUPHDP-UHFFFAOYSA-N
XLogP2.71
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile (CID 24587413) is 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile is Cn1c(Oc2cc(Cl)c(Cl)cc2Cl)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile?
The InChIKey is YUAKLTLTRUPHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3O3/c1-18-11(20)6(5-17)12(19(2)13(18)21)22-10-4-8(15)7(14)3-9(10)16/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile has a molecular weight of 360.58 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 24587413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).