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

C28H44N2O — CID 14533375

IUPAC5-dodecoxy-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C28H44N2O/c1-3-5-7-9-10-11-12-13-14-16-22-31-27-23-29-28(30-24-27)26-20-18-25(19-21-26)17-15-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyBRSOQTUVAPWROY-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.57
Rot. Bonds18

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

5-dodecoxy-2-(4-hexylphenyl)pyrimidine (PubChem CID 14533375) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is 5-dodecoxy-2-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-dodecoxy-2-(4-hexylphenyl)pyrimidine
PubChem CID14533375
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name5-dodecoxy-2-(4-hexylphenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C28H44N2O/c1-3-5-7-9-10-11-12-13-14-16-22-31-27-23-29-28(30-24-27)26-20-18-25(19-21-26)17-15-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3
InChIKeyBRSOQTUVAPWROY-UHFFFAOYSA-N
XLogP8.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.57
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

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
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-(4-hexylphenyl)pyrimidine?
The IUPAC name of 5-dodecoxy-2-(4-hexylphenyl)pyrimidine (CID 14533375) is 5-dodecoxy-2-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-dodecoxy-2-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-dodecoxy-2-(4-hexylphenyl)pyrimidine is CCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1.
What is the InChIKey of 5-dodecoxy-2-(4-hexylphenyl)pyrimidine?
The InChIKey is BRSOQTUVAPWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O/c1-3-5-7-9-10-11-12-13-14-16-22-31-27-23-29-28(30-24-27)26-20-18-25(19-21-26)17-15-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3.
What are the key properties of 5-dodecoxy-2-(4-hexylphenyl)pyrimidine?
5-dodecoxy-2-(4-hexylphenyl)pyrimidine has a molecular weight of 424.67 g/mol, XLogP of 8.57, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 14533375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).