2-(1-chloroethyl)-4-phenylpyrimidine

C12H11ClN2 — CID 80655091

IUPAC2-(1-chloroethyl)-4-phenylpyrimidine
SMILESCC(Cl)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C12H11ClN2/c1-9(13)12-14-8-7-11(15-12)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyZGVVVHSACFJSGM-UHFFFAOYSA-N
MW218.69 g/mol
LogP3.44
Rot. Bonds2

About 2-(1-chloroethyl)-4-phenylpyrimidine

2-(1-chloroethyl)-4-phenylpyrimidine (PubChem CID 80655091) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-phenylpyrimidine.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-phenylpyrimidine
PubChem CID80655091
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name2-(1-chloroethyl)-4-phenylpyrimidine
SMILESCC(Cl)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C12H11ClN2/c1-9(13)12-14-8-7-11(15-12)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyZGVVVHSACFJSGM-UHFFFAOYSA-N
XLogP3.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 53.44
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-phenylpyrimidine?
The IUPAC name of 2-(1-chloroethyl)-4-phenylpyrimidine (CID 80655091) is 2-(1-chloroethyl)-4-phenylpyrimidine.
What is the SMILES notation for 2-(1-chloroethyl)-4-phenylpyrimidine?
The canonical SMILES for 2-(1-chloroethyl)-4-phenylpyrimidine is CC(Cl)c1nccc(-c2ccccc2)n1.
What is the InChIKey of 2-(1-chloroethyl)-4-phenylpyrimidine?
The InChIKey is ZGVVVHSACFJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c1-9(13)12-14-8-7-11(15-12)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 2-(1-chloroethyl)-4-phenylpyrimidine?
2-(1-chloroethyl)-4-phenylpyrimidine has a molecular weight of 218.69 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-phenylpyrimidine is sourced from PubChem (CID 80655091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).