2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine

C33H54N2O — CID 18611661

IUPAC2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C33H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-30-27-34-33(35-28-30)31-22-24-32(25-23-31)36-26-19-16-17-20-29(3)5-2/h22-25,27-29H,4-21,26H2,1-3H3/t29-/m0/s1
InChIKeyCEUYYFOTKDYPMT-LJAQVGFWSA-N
MW494.81 g/mol
LogP10.37
Rot. Bonds22

About 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine

2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine (PubChem CID 18611661) has the molecular formula C33H54N2O and a molecular weight of 494.81 g/mol. Its IUPAC name is 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine.

Molecular Properties

Compound Name2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
PubChem CID18611661
Molecular FormulaC33H54N2O
Molecular Weight494.81 g/mol
Exact Mass494.42
IUPAC Name2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
SMILESCCCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C33H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-30-27-34-33(35-28-30)31-22-24-32(25-23-31)36-26-19-16-17-20-29(3)5-2/h22-25,27-29H,4-21,26H2,1-3H3/t29-/m0/s1
InChIKeyCEUYYFOTKDYPMT-LJAQVGFWSA-N
XLogP10.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 510.37
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-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine?
The IUPAC name of 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine (CID 18611661) is 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine.
What is the SMILES notation for 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine?
The canonical SMILES for 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine is CCCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1.
What is the InChIKey of 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine?
The InChIKey is CEUYYFOTKDYPMT-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H54N2O/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-30-27-34-33(35-28-30)31-22-24-32(25-23-31)36-26-19-16-17-20-29(3)5-2/h22-25,27-29H,4-21,26H2,1-3H3/t29-/m0/s1.
What are the key properties of 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine?
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine has a molecular weight of 494.81 g/mol, XLogP of 10.37, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine is sourced from PubChem (CID 18611661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).