4,5,6-tripentyl-2-propylpyrimidine

C22H40N2 — CID 90692592

IUPAC4,5,6-tripentyl-2-propylpyrimidine
SMILESCCCCCc1nc(CCC)nc(CCCCC)c1CCCCC
InChIInChI=1S/C22H40N2/c1-5-9-12-16-19-20(17-13-10-6-2)23-22(15-8-4)24-21(19)18-14-11-7-3/h5-18H2,1-4H3
InChIKeyPWLXTEGLMLLGOP-UHFFFAOYSA-N
MW332.58 g/mol
LogP6.63
Rot. Bonds14

About 4,5,6-tripentyl-2-propylpyrimidine

4,5,6-tripentyl-2-propylpyrimidine (PubChem CID 90692592) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 4,5,6-tripentyl-2-propylpyrimidine.

Molecular Properties

Compound Name4,5,6-tripentyl-2-propylpyrimidine
PubChem CID90692592
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name4,5,6-tripentyl-2-propylpyrimidine
SMILESCCCCCc1nc(CCC)nc(CCCCC)c1CCCCC
InChIInChI=1S/C22H40N2/c1-5-9-12-16-19-20(17-13-10-6-2)23-22(15-8-4)24-21(19)18-14-11-7-3/h5-18H2,1-4H3
InChIKeyPWLXTEGLMLLGOP-UHFFFAOYSA-N
XLogP6.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,6-tripentyl-2-propylpyrimidine 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 4,5,6-tripentyl-2-propylpyrimidine?
The IUPAC name of 4,5,6-tripentyl-2-propylpyrimidine (CID 90692592) is 4,5,6-tripentyl-2-propylpyrimidine.
What is the SMILES notation for 4,5,6-tripentyl-2-propylpyrimidine?
The canonical SMILES for 4,5,6-tripentyl-2-propylpyrimidine is CCCCCc1nc(CCC)nc(CCCCC)c1CCCCC.
What is the InChIKey of 4,5,6-tripentyl-2-propylpyrimidine?
The InChIKey is PWLXTEGLMLLGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-5-9-12-16-19-20(17-13-10-6-2)23-22(15-8-4)24-21(19)18-14-11-7-3/h5-18H2,1-4H3.
What are the key properties of 4,5,6-tripentyl-2-propylpyrimidine?
4,5,6-tripentyl-2-propylpyrimidine has a molecular weight of 332.58 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tripentyl-2-propylpyrimidine is sourced from PubChem (CID 90692592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).