5-dodecoxy-2-(4-methylphenyl)pyrimidine

C23H34N2O — CID 18716574

IUPAC5-dodecoxy-2-(4-methylphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-10-11-12-17-26-22-18-24-23(25-19-22)21-15-13-20(2)14-16-21/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyVRGVXFIIGGJUSH-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.75
Rot. Bonds13

About 5-dodecoxy-2-(4-methylphenyl)pyrimidine

5-dodecoxy-2-(4-methylphenyl)pyrimidine (PubChem CID 18716574) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 5-dodecoxy-2-(4-methylphenyl)pyrimidine.

Molecular Properties

Compound Name5-dodecoxy-2-(4-methylphenyl)pyrimidine
PubChem CID18716574
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name5-dodecoxy-2-(4-methylphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-10-11-12-17-26-22-18-24-23(25-19-22)21-15-13-20(2)14-16-21/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeyVRGVXFIIGGJUSH-UHFFFAOYSA-N
XLogP6.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-(4-methylphenyl)pyrimidine?
The IUPAC name of 5-dodecoxy-2-(4-methylphenyl)pyrimidine (CID 18716574) is 5-dodecoxy-2-(4-methylphenyl)pyrimidine.
What is the SMILES notation for 5-dodecoxy-2-(4-methylphenyl)pyrimidine?
The canonical SMILES for 5-dodecoxy-2-(4-methylphenyl)pyrimidine is CCCCCCCCCCCCOc1cnc(-c2ccc(C)cc2)nc1.
What is the InChIKey of 5-dodecoxy-2-(4-methylphenyl)pyrimidine?
The InChIKey is VRGVXFIIGGJUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-10-11-12-17-26-22-18-24-23(25-19-22)21-15-13-20(2)14-16-21/h13-16,18-19H,3-12,17H2,1-2H3.
What are the key properties of 5-dodecoxy-2-(4-methylphenyl)pyrimidine?
5-dodecoxy-2-(4-methylphenyl)pyrimidine has a molecular weight of 354.54 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 18716574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).