2-(4-hexylphenyl)-5-undecoxypyrimidine

C27H42N2O — CID 14533374

IUPAC2-(4-hexylphenyl)-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-9-10-11-12-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeySQAOTWYGCZPGTA-UHFFFAOYSA-N
MW410.65 g/mol
LogP8.18
Rot. Bonds17

About 2-(4-hexylphenyl)-5-undecoxypyrimidine

2-(4-hexylphenyl)-5-undecoxypyrimidine (PubChem CID 14533374) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-undecoxypyrimidine.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-undecoxypyrimidine
PubChem CID14533374
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name2-(4-hexylphenyl)-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C27H42N2O/c1-3-5-7-9-10-11-12-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3
InChIKeySQAOTWYGCZPGTA-UHFFFAOYSA-N
XLogP8.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.18
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
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
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 2-(4-hexylphenyl)-5-undecoxypyrimidine?
The IUPAC name of 2-(4-hexylphenyl)-5-undecoxypyrimidine (CID 14533374) is 2-(4-hexylphenyl)-5-undecoxypyrimidine.
What is the SMILES notation for 2-(4-hexylphenyl)-5-undecoxypyrimidine?
The canonical SMILES for 2-(4-hexylphenyl)-5-undecoxypyrimidine is CCCCCCCCCCCOc1cnc(-c2ccc(CCCCCC)cc2)nc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-undecoxypyrimidine?
The InChIKey is SQAOTWYGCZPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-5-7-9-10-11-12-13-15-21-30-26-22-28-27(29-23-26)25-19-17-24(18-20-25)16-14-8-6-4-2/h17-20,22-23H,3-16,21H2,1-2H3.
What are the key properties of 2-(4-hexylphenyl)-5-undecoxypyrimidine?
2-(4-hexylphenyl)-5-undecoxypyrimidine has a molecular weight of 410.65 g/mol, XLogP of 8.18, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-undecoxypyrimidine is sourced from PubChem (CID 14533374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).