[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate

C8H3Cl7N2O2 — CID 13051397

IUPAC[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate
SMILESCc1nc(C(Cl)(Cl)Cl)nc(OC(=O)C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C8H3Cl7N2O2/c1-2-3(9)4(19-6(18)8(13,14)15)17-5(16-2)7(10,11)12/h1H3
InChIKeyDRLYYKRAFWCNLR-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.54
Rot. Bonds1

About [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate

[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate (PubChem CID 13051397) has the molecular formula C8H3Cl7N2O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate
PubChem CID13051397
Molecular FormulaC8H3Cl7N2O2
Molecular Weight407.30 g/mol
Exact Mass403.80
IUPAC Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate
SMILESCc1nc(C(Cl)(Cl)Cl)nc(OC(=O)C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C8H3Cl7N2O2/c1-2-3(9)4(19-6(18)8(13,14)15)17-5(16-2)7(10,11)12/h1H3
InChIKeyDRLYYKRAFWCNLR-UHFFFAOYSA-N
XLogP4.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate?
The IUPAC name of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate (CID 13051397) is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate is Cc1nc(C(Cl)(Cl)Cl)nc(OC(=O)C(Cl)(Cl)Cl)c1Cl.
What is the InChIKey of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate?
The InChIKey is DRLYYKRAFWCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl7N2O2/c1-2-3(9)4(19-6(18)8(13,14)15)17-5(16-2)7(10,11)12/h1H3.
What are the key properties of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate?
[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate has a molecular weight of 407.30 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 13051397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).