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

C9H8Cl4N2O3 — CID 13080165

IUPAC[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc(C(Cl)(Cl)Cl)nc(C)c1Cl
InChIInChI=1S/C9H8Cl4N2O3/c1-3-17-8(16)18-6-5(10)4(2)14-7(15-6)9(11,12)13/h3H2,1-2H3
InChIKeyQEXPRHXWZWHHHQ-UHFFFAOYSA-N
MW333.99 g/mol
LogP3.80
Rot. Bonds2

About [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate

[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate (PubChem CID 13080165) has the molecular formula C9H8Cl4N2O3 and a molecular weight of 333.99 g/mol. Its IUPAC name is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate
PubChem CID13080165
Molecular FormulaC9H8Cl4N2O3
Molecular Weight333.99 g/mol
Exact Mass331.93
IUPAC Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nc(C(Cl)(Cl)Cl)nc(C)c1Cl
InChIInChI=1S/C9H8Cl4N2O3/c1-3-17-8(16)18-6-5(10)4(2)14-7(15-6)9(11,12)13/h3H2,1-2H3
InChIKeyQEXPRHXWZWHHHQ-UHFFFAOYSA-N
XLogP3.80
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.99
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrimidine, 2,5-dichloro-4-methoxy-6-trichloromethyl-
CID 3057451
2-[(5-Chloro-4-methoxy-6-methylpyrimidin-2-yl)oxy]propanenitrile
CID 3750442
Methyl [(5-chloro-4-methoxy-6-methylpyrimidin-2-yl)oxy]acetate
CID 911298
5-Chloro-2-fluoro-4-methoxy-6-methylpyrimidine
CID 13630768
5-Chloro-6-Methyl-2-Trichloromethyl-4-Pyrimidinyl Dimethylcarbamate
CID 13041531
5-Chloro-6-methyl-4-trichloroacetoxy-2-trichloromethylpyrimidine
CID 13051397
4-Isopropoxycarbonyloxy-6-Methyl-2-Trichloromethylpyrimidine
CID 13080167
5-Chloro-4-methoxy-6-methylpyrimidin-2-amine
CID 13097302
2,5-Dichloro-4-methoxy-6-methylpyrimidine
CID 19100541
4-Ethoxycarbonyloxy-6-Methyl-2-Trichloromethylpyrimidine
CID 20522150
5-Chloro-4-(chloromethyl)-2,6-diethoxypyrimidine
CID 23324629
5-Chloro-2,4-dimethoxy-6-methylpyrimidine
CID 45058582

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate?
The IUPAC name of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate (CID 13080165) is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate.
What is the SMILES notation for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate?
The canonical SMILES for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate is CCOC(=O)Oc1nc(C(Cl)(Cl)Cl)nc(C)c1Cl.
What is the InChIKey of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate?
The InChIKey is QEXPRHXWZWHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl4N2O3/c1-3-17-8(16)18-6-5(10)4(2)14-7(15-6)9(11,12)13/h3H2,1-2H3.
What are the key properties of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate?
[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate has a molecular weight of 333.99 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] ethyl carbonate is sourced from PubChem (CID 13080165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).