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

C31H50N2O — CID 18611632

IUPAC5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C31H50N2O/c1-4-6-7-8-9-10-11-12-13-16-19-28-25-32-31(33-26-28)29-20-22-30(23-21-29)34-24-17-14-15-18-27(3)5-2/h20-23,25-27H,4-19,24H2,1-3H3/t27-/m0/s1
InChIKeySETLAEZGEXEJSN-MHZLTWQESA-N
MW466.75 g/mol
LogP9.59
Rot. Bonds20

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

5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine (PubChem CID 18611632) has the molecular formula C31H50N2O and a molecular weight of 466.75 g/mol. Its IUPAC name is 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
PubChem CID18611632
Molecular FormulaC31H50N2O
Molecular Weight466.75 g/mol
Exact Mass466.39
IUPAC Name5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C31H50N2O/c1-4-6-7-8-9-10-11-12-13-16-19-28-25-32-31(33-26-28)29-20-22-30(23-21-29)34-24-17-14-15-18-27(3)5-2/h20-23,25-27H,4-19,24H2,1-3H3/t27-/m0/s1
InChIKeySETLAEZGEXEJSN-MHZLTWQESA-N
XLogP9.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.59
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-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
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 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine (CID 18611632) is 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCCCCC[C@@H](C)CC)cc2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine?
The InChIKey is SETLAEZGEXEJSN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H50N2O/c1-4-6-7-8-9-10-11-12-13-16-19-28-25-32-31(33-26-28)29-20-22-30(23-21-29)34-24-17-14-15-18-27(3)5-2/h20-23,25-27H,4-19,24H2,1-3H3/t27-/m0/s1.
What are the key properties of 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine?
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine has a molecular weight of 466.75 g/mol, XLogP of 9.59, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine is sourced from PubChem (CID 18611632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).