2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine

C32H54N4 — CID 58281694

IUPAC2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine
SMILESCCCCCCc1cc(CCCCCC)nc(-c2c(CCCCCC)ncnc2CCCCCC)n1
InChIInChI=1S/C32H54N4/c1-5-9-13-17-21-27-25-28(22-18-14-10-6-2)36-32(35-27)31-29(23-19-15-11-7-3)33-26-34-30(31)24-20-16-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyPYQYKDSSRVBONE-UHFFFAOYSA-N
MW494.81 g/mol
LogP9.42
Rot. Bonds21

About 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine

2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine (PubChem CID 58281694) has the molecular formula C32H54N4 and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine.

Molecular Properties

Compound Name2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine
PubChem CID58281694
Molecular FormulaC32H54N4
Molecular Weight494.81 g/mol
Exact Mass494.43
IUPAC Name2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine
SMILESCCCCCCc1cc(CCCCCC)nc(-c2c(CCCCCC)ncnc2CCCCCC)n1
InChIInChI=1S/C32H54N4/c1-5-9-13-17-21-27-25-28(22-18-14-10-6-2)36-32(35-27)31-29(23-19-15-11-7-3)33-26-34-30(31)24-20-16-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyPYQYKDSSRVBONE-UHFFFAOYSA-N
XLogP9.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine?
The IUPAC name of 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine (CID 58281694) is 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine.
What is the SMILES notation for 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine?
The canonical SMILES for 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine is CCCCCCc1cc(CCCCCC)nc(-c2c(CCCCCC)ncnc2CCCCCC)n1.
What is the InChIKey of 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine?
The InChIKey is PYQYKDSSRVBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4/c1-5-9-13-17-21-27-25-28(22-18-14-10-6-2)36-32(35-27)31-29(23-19-15-11-7-3)33-26-34-30(31)24-20-16-12-8-4/h25-26H,5-24H2,1-4H3.
What are the key properties of 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine?
2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine has a molecular weight of 494.81 g/mol, XLogP of 9.42, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dihexylpyrimidin-5-yl)-4,6-dihexylpyrimidine is sourced from PubChem (CID 58281694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).