4-(3-chlorobutan-2-yl)-2-methylpyrimidine

C9H13ClN2 — CID 63203304

IUPAC4-(3-chlorobutan-2-yl)-2-methylpyrimidine
SMILESCc1nccc(C(C)C(C)Cl)n1
InChIInChI=1S/C9H13ClN2/c1-6(7(2)10)9-4-5-11-8(3)12-9/h4-7H,1-3H3
InChIKeyOWZGCFANTSKCLJ-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.52
Rot. Bonds2

About 4-(3-chlorobutan-2-yl)-2-methylpyrimidine

4-(3-chlorobutan-2-yl)-2-methylpyrimidine (PubChem CID 63203304) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-(3-chlorobutan-2-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(3-chlorobutan-2-yl)-2-methylpyrimidine
PubChem CID63203304
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name4-(3-chlorobutan-2-yl)-2-methylpyrimidine
SMILESCc1nccc(C(C)C(C)Cl)n1
InChIInChI=1S/C9H13ClN2/c1-6(7(2)10)9-4-5-11-8(3)12-9/h4-7H,1-3H3
InChIKeyOWZGCFANTSKCLJ-UHFFFAOYSA-N
XLogP2.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(3-chlorobutan-2-yl)-2-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobutan-2-yl)-2-methylpyrimidine?
The IUPAC name of 4-(3-chlorobutan-2-yl)-2-methylpyrimidine (CID 63203304) is 4-(3-chlorobutan-2-yl)-2-methylpyrimidine.
What is the SMILES notation for 4-(3-chlorobutan-2-yl)-2-methylpyrimidine?
The canonical SMILES for 4-(3-chlorobutan-2-yl)-2-methylpyrimidine is Cc1nccc(C(C)C(C)Cl)n1.
What is the InChIKey of 4-(3-chlorobutan-2-yl)-2-methylpyrimidine?
The InChIKey is OWZGCFANTSKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-6(7(2)10)9-4-5-11-8(3)12-9/h4-7H,1-3H3.
What are the key properties of 4-(3-chlorobutan-2-yl)-2-methylpyrimidine?
4-(3-chlorobutan-2-yl)-2-methylpyrimidine has a molecular weight of 184.67 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobutan-2-yl)-2-methylpyrimidine is sourced from PubChem (CID 63203304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).