ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate

C9H9Cl3N2O3 — CID 20522150

IUPACethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate
SMILESCCOC(=O)Oc1cc(C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H9Cl3N2O3/c1-3-16-8(15)17-6-4-5(2)13-7(14-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyIQZCNLJDLRQVQN-UHFFFAOYSA-N
MW299.54 g/mol
LogP3.15
Rot. Bonds2

About ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate

ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate (PubChem CID 20522150) has the molecular formula C9H9Cl3N2O3 and a molecular weight of 299.54 g/mol. Its IUPAC name is ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate
PubChem CID20522150
Molecular FormulaC9H9Cl3N2O3
Molecular Weight299.54 g/mol
Exact Mass297.97
IUPAC Nameethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate
SMILESCCOC(=O)Oc1cc(C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H9Cl3N2O3/c1-3-16-8(15)17-6-4-5(2)13-7(14-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyIQZCNLJDLRQVQN-UHFFFAOYSA-N
XLogP3.15
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate?
The IUPAC name of ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate (CID 20522150) is ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate.
What is the SMILES notation for ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate?
The canonical SMILES for ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate is CCOC(=O)Oc1cc(C)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate?
The InChIKey is IQZCNLJDLRQVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O3/c1-3-16-8(15)17-6-4-5(2)13-7(14-6)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate?
ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate has a molecular weight of 299.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] carbonate is sourced from PubChem (CID 20522150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).