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

C9H9Cl4N3O2 — CID 13041531

IUPAC[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(C(Cl)(Cl)Cl)nc(OC(=O)N(C)C)c1Cl
InChIInChI=1S/C9H9Cl4N3O2/c1-4-5(10)6(18-8(17)16(2)3)15-7(14-4)9(11,12)13/h1-3H3
InChIKeyVYLXQZFZQXAXBC-UHFFFAOYSA-N
MW333.00 g/mol
LogP3.33
Rot. Bonds1

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

[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 13041531) has the molecular formula C9H9Cl4N3O2 and a molecular weight of 333.00 g/mol. Its IUPAC name is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID13041531
Molecular FormulaC9H9Cl4N3O2
Molecular Weight333.00 g/mol
Exact Mass330.94
IUPAC Name[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(C(Cl)(Cl)Cl)nc(OC(=O)N(C)C)c1Cl
InChIInChI=1S/C9H9Cl4N3O2/c1-4-5(10)6(18-8(17)16(2)3)15-7(14-4)9(11,12)13/h1-3H3
InChIKeyVYLXQZFZQXAXBC-UHFFFAOYSA-N
XLogP3.33
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.00
LogP ≤ 53.33
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] N,N-dimethylcarbamate?
The IUPAC name of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 13041531) is [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate is Cc1nc(C(Cl)(Cl)Cl)nc(OC(=O)N(C)C)c1Cl.
What is the InChIKey of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is VYLXQZFZQXAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl4N3O2/c1-4-5(10)6(18-8(17)16(2)3)15-7(14-4)9(11,12)13/h1-3H3.
What are the key properties of [5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[5-chloro-6-methyl-2-(trichloromethyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 333.00 g/mol, XLogP of 3.33, 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] N,N-dimethylcarbamate is sourced from PubChem (CID 13041531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).