2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine

C27H42N2O2 — CID 18611646

IUPAC2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCCOC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-13-24-20-28-27(29-21-24)25-14-16-26(17-15-25)31-19-12-11-18-30-22-23(3)5-2/h14-17,20-21,23H,4-13,18-19,22H2,1-3H3/t23-/m0/s1
InChIKeyAFOGEWTUYQJZSE-QHCPKHFHSA-N
MW426.65 g/mol
LogP7.27
Rot. Bonds17

About 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine

2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine (PubChem CID 18611646) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
PubChem CID18611646
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCCOC[C@@H](C)CC)cc2)nc1
InChIInChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-13-24-20-28-27(29-21-24)25-14-16-26(17-15-25)31-19-12-11-18-30-22-23(3)5-2/h14-17,20-21,23H,4-13,18-19,22H2,1-3H3/t23-/m0/s1
InChIKeyAFOGEWTUYQJZSE-QHCPKHFHSA-N
XLogP7.27
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
CID 88523237
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine (CID 18611646) is 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCCCOC[C@@H](C)CC)cc2)nc1.
What is the InChIKey of 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine?
The InChIKey is AFOGEWTUYQJZSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-4-6-7-8-9-10-13-24-20-28-27(29-21-24)25-14-16-26(17-15-25)31-19-12-11-18-30-22-23(3)5-2/h14-17,20-21,23H,4-13,18-19,22H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine?
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine has a molecular weight of 426.65 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 18611646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).