N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine

C7H8Cl3N3 — CID 165466670

IUPACN-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(C(Cl)(Cl)Cl)nc1
InChIInChI=1S/C7H8Cl3N3/c1-11-2-5-3-12-6(13-4-5)7(8,9)10/h3-4,11H,2H2,1H3
InChIKeyXNPIRKVKAISERB-UHFFFAOYSA-N
MW240.52 g/mol
LogP2.02
Rot. Bonds2

About N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine

N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine (PubChem CID 165466670) has the molecular formula C7H8Cl3N3 and a molecular weight of 240.52 g/mol. Its IUPAC name is N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine
PubChem CID165466670
Molecular FormulaC7H8Cl3N3
Molecular Weight240.52 g/mol
Exact Mass238.98
IUPAC NameN-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(C(Cl)(Cl)Cl)nc1
InChIInChI=1S/C7H8Cl3N3/c1-11-2-5-3-12-6(13-4-5)7(8,9)10/h3-4,11H,2H2,1H3
InChIKeyXNPIRKVKAISERB-UHFFFAOYSA-N
XLogP2.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine (CID 165466670) is N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine is CNCc1cnc(C(Cl)(Cl)Cl)nc1.
What is the InChIKey of N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine?
The InChIKey is XNPIRKVKAISERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3N3/c1-11-2-5-3-12-6(13-4-5)7(8,9)10/h3-4,11H,2H2,1H3.
What are the key properties of N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine?
N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine has a molecular weight of 240.52 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(trichloromethyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 165466670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).