5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine

C36H52N2O — CID 54351255

IUPAC5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ncc(OCCCCCCC[C@@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C36H52N2O/c1-4-6-7-8-9-12-15-18-31-19-21-32(22-20-31)33-23-25-34(26-24-33)36-37-28-35(29-38-36)39-27-16-13-10-11-14-17-30(3)5-2/h19-26,28-30H,4-18,27H2,1-3H3/t30-/m0/s1
InChIKeyUFYCLNHDDVABLX-PMERELPUSA-N
MW528.83 g/mol
LogP10.87
Rot. Bonds20

About 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine

5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine (PubChem CID 54351255) has the molecular formula C36H52N2O and a molecular weight of 528.83 g/mol. Its IUPAC name is 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
PubChem CID54351255
Molecular FormulaC36H52N2O
Molecular Weight528.83 g/mol
Exact Mass528.41
IUPAC Name5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ncc(OCCCCCCC[C@@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C36H52N2O/c1-4-6-7-8-9-12-15-18-31-19-21-32(22-20-31)33-23-25-34(26-24-33)36-37-28-35(29-38-36)39-27-16-13-10-11-14-17-30(3)5-2/h19-26,28-30H,4-18,27H2,1-3H3/t30-/m0/s1
InChIKeyUFYCLNHDDVABLX-PMERELPUSA-N
XLogP10.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 510.87
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-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
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

Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine?
The IUPAC name of 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine (CID 54351255) is 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine?
The canonical SMILES for 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine is CCCCCCCCCc1ccc(-c2ccc(-c3ncc(OCCCCCCC[C@@H](C)CC)cn3)cc2)cc1.
What is the InChIKey of 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine?
The InChIKey is UFYCLNHDDVABLX-PMERELPUSA-N. The full InChI is InChI=1S/C36H52N2O/c1-4-6-7-8-9-12-15-18-31-19-21-32(22-20-31)33-23-25-34(26-24-33)36-37-28-35(29-38-36)39-27-16-13-10-11-14-17-30(3)5-2/h19-26,28-30H,4-18,27H2,1-3H3/t30-/m0/s1.
What are the key properties of 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine?
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine has a molecular weight of 528.83 g/mol, XLogP of 10.87, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 54351255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).