4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine

C12H19ClN2 — CID 63203246

IUPAC4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(CC(Cl)C(C)C)ncn1
InChIInChI=1S/C12H19ClN2/c1-8(2)11(13)5-10-6-12(9(3)4)15-7-14-10/h6-9,11H,5H2,1-4H3
InChIKeyNPKFJLFEQVYLTF-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.41
Rot. Bonds4

About 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine

4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine (PubChem CID 63203246) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine
PubChem CID63203246
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(CC(Cl)C(C)C)ncn1
InChIInChI=1S/C12H19ClN2/c1-8(2)11(13)5-10-6-12(9(3)4)15-7-14-10/h6-9,11H,5H2,1-4H3
InChIKeyNPKFJLFEQVYLTF-UHFFFAOYSA-N
XLogP3.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.41
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 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine (CID 63203246) is 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine is CC(C)c1cc(CC(Cl)C(C)C)ncn1.
What is the InChIKey of 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine?
The InChIKey is NPKFJLFEQVYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-8(2)11(13)5-10-6-12(9(3)4)15-7-14-10/h6-9,11H,5H2,1-4H3.
What are the key properties of 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine?
4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine has a molecular weight of 226.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylbutyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 63203246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).