2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine

C15H17ClN2 — CID 116899345

IUPAC2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine
SMILESCc1cc(C)c(-c2ccnc(CCCl)n2)c(C)c1
InChIInChI=1S/C15H17ClN2/c1-10-8-11(2)15(12(3)9-10)13-5-7-17-14(18-13)4-6-16/h5,7-9H,4,6H2,1-3H3
InChIKeyIUKLBTXFMCHGIN-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.85
Rot. Bonds3

About 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine

2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine (PubChem CID 116899345) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine
PubChem CID116899345
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine
SMILESCc1cc(C)c(-c2ccnc(CCCl)n2)c(C)c1
InChIInChI=1S/C15H17ClN2/c1-10-8-11(2)15(12(3)9-10)13-5-7-17-14(18-13)4-6-16/h5,7-9H,4,6H2,1-3H3
InChIKeyIUKLBTXFMCHGIN-UHFFFAOYSA-N
XLogP3.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.85
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-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine?
The IUPAC name of 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine (CID 116899345) is 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine?
The canonical SMILES for 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine is Cc1cc(C)c(-c2ccnc(CCCl)n2)c(C)c1.
What is the InChIKey of 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine?
The InChIKey is IUKLBTXFMCHGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-10-8-11(2)15(12(3)9-10)13-5-7-17-14(18-13)4-6-16/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine?
2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine has a molecular weight of 260.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-(2,4,6-trimethylphenyl)pyrimidine is sourced from PubChem (CID 116899345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).