2,4-dihexylpyrimidine

C16H28N2 — CID 139215002

IUPAC2,4-dihexylpyrimidine
SMILESCCCCCCc1ccnc(CCCCCC)n1
InChIInChI=1S/C16H28N2/c1-3-5-7-9-11-15-13-14-17-16(18-15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQPEDMIZXNIRILB-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.72
Rot. Bonds10

About 2,4-dihexylpyrimidine

2,4-dihexylpyrimidine (PubChem CID 139215002) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,4-dihexylpyrimidine.

Molecular Properties

Compound Name2,4-dihexylpyrimidine
PubChem CID139215002
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2,4-dihexylpyrimidine
SMILESCCCCCCc1ccnc(CCCCCC)n1
InChIInChI=1S/C16H28N2/c1-3-5-7-9-11-15-13-14-17-16(18-15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQPEDMIZXNIRILB-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihexylpyrimidine?
The IUPAC name of 2,4-dihexylpyrimidine (CID 139215002) is 2,4-dihexylpyrimidine.
What is the SMILES notation for 2,4-dihexylpyrimidine?
The canonical SMILES for 2,4-dihexylpyrimidine is CCCCCCc1ccnc(CCCCCC)n1.
What is the InChIKey of 2,4-dihexylpyrimidine?
The InChIKey is QPEDMIZXNIRILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-5-7-9-11-15-13-14-17-16(18-15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2,4-dihexylpyrimidine?
2,4-dihexylpyrimidine has a molecular weight of 248.41 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihexylpyrimidine is sourced from PubChem (CID 139215002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).