2-(1-chloroethyl)-4,6-dimethylpyrimidine

C8H11ClN2 — CID 80655731

IUPAC2-(1-chloroethyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(C(C)Cl)n1
InChIInChI=1S/C8H11ClN2/c1-5-4-6(2)11-8(10-5)7(3)9/h4,7H,1-3H3
InChIKeyFEMXAWDCTROMQV-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.39
Rot. Bonds1

About 2-(1-chloroethyl)-4,6-dimethylpyrimidine

2-(1-chloroethyl)-4,6-dimethylpyrimidine (PubChem CID 80655731) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(1-chloroethyl)-4,6-dimethylpyrimidine
PubChem CID80655731
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name2-(1-chloroethyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(C(C)Cl)n1
InChIInChI=1S/C8H11ClN2/c1-5-4-6(2)11-8(10-5)7(3)9/h4,7H,1-3H3
InChIKeyFEMXAWDCTROMQV-UHFFFAOYSA-N
XLogP2.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-chloroethyl)-4,6-dimethylpyrimidine?
The IUPAC name of 2-(1-chloroethyl)-4,6-dimethylpyrimidine (CID 80655731) is 2-(1-chloroethyl)-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-(1-chloroethyl)-4,6-dimethylpyrimidine?
The canonical SMILES for 2-(1-chloroethyl)-4,6-dimethylpyrimidine is Cc1cc(C)nc(C(C)Cl)n1.
What is the InChIKey of 2-(1-chloroethyl)-4,6-dimethylpyrimidine?
The InChIKey is FEMXAWDCTROMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-5-4-6(2)11-8(10-5)7(3)9/h4,7H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-4,6-dimethylpyrimidine?
2-(1-chloroethyl)-4,6-dimethylpyrimidine has a molecular weight of 170.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4,6-dimethylpyrimidine is sourced from PubChem (CID 80655731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).