4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine

C28H46N4 — CID 58250617

IUPAC4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine
SMILESCCCCCCc1nc(C)nc(CCCCCC)c1-c1nc(CCC)c(C)nc1CCC
InChIInChI=1S/C28H46N4/c1-7-11-13-15-19-24-27(25(31-22(6)30-24)20-16-14-12-8-2)28-26(18-10-4)29-21(5)23(32-28)17-9-3/h7-20H2,1-6H3
InChIKeyIFMXTJJSERQENK-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.70
Rot. Bonds15

About 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine

4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine (PubChem CID 58250617) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine
PubChem CID58250617
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC Name4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine
SMILESCCCCCCc1nc(C)nc(CCCCCC)c1-c1nc(CCC)c(C)nc1CCC
InChIInChI=1S/C28H46N4/c1-7-11-13-15-19-24-27(25(31-22(6)30-24)20-16-14-12-8-2)28-26(18-10-4)29-21(5)23(32-28)17-9-3/h7-20H2,1-6H3
InChIKeyIFMXTJJSERQENK-UHFFFAOYSA-N
XLogP7.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.70
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 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine?
The IUPAC name of 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine (CID 58250617) is 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine.
What is the SMILES notation for 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine?
The canonical SMILES for 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine is CCCCCCc1nc(C)nc(CCCCCC)c1-c1nc(CCC)c(C)nc1CCC.
What is the InChIKey of 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine?
The InChIKey is IFMXTJJSERQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4/c1-7-11-13-15-19-24-27(25(31-22(6)30-24)20-16-14-12-8-2)28-26(18-10-4)29-21(5)23(32-28)17-9-3/h7-20H2,1-6H3.
What are the key properties of 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine?
4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine has a molecular weight of 438.70 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihexyl-2-methyl-5-(5-methyl-3,6-dipropylpyrazin-2-yl)pyrimidine is sourced from PubChem (CID 58250617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).