2-butyl-5-(1-chloroethyl)-4-methylpyrimidine

C11H17ClN2 — CID 79412493

IUPAC2-butyl-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCCCCc1ncc(C(C)Cl)c(C)n1
InChIInChI=1S/C11H17ClN2/c1-4-5-6-11-13-7-10(8(2)12)9(3)14-11/h7-8H,4-6H2,1-3H3
InChIKeyXDJQOXSCYHSUPD-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.43
Rot. Bonds4

About 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine

2-butyl-5-(1-chloroethyl)-4-methylpyrimidine (PubChem CID 79412493) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-butyl-5-(1-chloroethyl)-4-methylpyrimidine
PubChem CID79412493
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-butyl-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCCCCc1ncc(C(C)Cl)c(C)n1
InChIInChI=1S/C11H17ClN2/c1-4-5-6-11-13-7-10(8(2)12)9(3)14-11/h7-8H,4-6H2,1-3H3
InChIKeyXDJQOXSCYHSUPD-UHFFFAOYSA-N
XLogP3.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.43
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-butyl-5-(1-chloroethyl)-4-methylpyrimidine?
The IUPAC name of 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine (CID 79412493) is 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine.
What is the SMILES notation for 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine?
The canonical SMILES for 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine is CCCCc1ncc(C(C)Cl)c(C)n1.
What is the InChIKey of 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine?
The InChIKey is XDJQOXSCYHSUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-4-5-6-11-13-7-10(8(2)12)9(3)14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine?
2-butyl-5-(1-chloroethyl)-4-methylpyrimidine has a molecular weight of 212.72 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(1-chloroethyl)-4-methylpyrimidine is sourced from PubChem (CID 79412493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).