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

C10H11Cl3N2O3 — CID 13080167

IUPAC[6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate
SMILESCc1cc(OC(=O)OC(C)C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H11Cl3N2O3/c1-5(2)17-9(16)18-7-4-6(3)14-8(15-7)10(11,12)13/h4-5H,1-3H3
InChIKeyWEWDJLWQBJVRSD-UHFFFAOYSA-N
MW313.57 g/mol
LogP3.54
Rot. Bonds2

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

[6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate (PubChem CID 13080167) has the molecular formula C10H11Cl3N2O3 and a molecular weight of 313.57 g/mol. Its IUPAC name is [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate
PubChem CID13080167
Molecular FormulaC10H11Cl3N2O3
Molecular Weight313.57 g/mol
Exact Mass311.98
IUPAC Name[6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate
SMILESCc1cc(OC(=O)OC(C)C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C10H11Cl3N2O3/c1-5(2)17-9(16)18-7-4-6(3)14-8(15-7)10(11,12)13/h4-5H,1-3H3
InChIKeyWEWDJLWQBJVRSD-UHFFFAOYSA-N
XLogP3.54
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 53.54
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 [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate?
The IUPAC name of [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate (CID 13080167) is [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate.
What is the SMILES notation for [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate?
The canonical SMILES for [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate is Cc1cc(OC(=O)OC(C)C)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate?
The InChIKey is WEWDJLWQBJVRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3N2O3/c1-5(2)17-9(16)18-7-4-6(3)14-8(15-7)10(11,12)13/h4-5H,1-3H3.
What are the key properties of [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate?
[6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate has a molecular weight of 313.57 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(trichloromethyl)pyrimidin-4-yl] propan-2-yl carbonate is sourced from PubChem (CID 13080167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).