5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine

C29H46N2OS — CID 14401073

IUPAC5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
SMILESCCCCCCCCCCCSc1ncc(-c2ccc(OCCCCCCCC)cc2)cn1
InChIInChI=1S/C29H46N2OS/c1-3-5-7-9-11-12-13-15-17-23-33-29-30-24-27(25-31-29)26-18-20-28(21-19-26)32-22-16-14-10-8-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3
InChIKeyVVALQZVGJKLPAO-UHFFFAOYSA-N
MW470.77 g/mol
LogP9.51
Rot. Bonds20

About 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine

5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine (PubChem CID 14401073) has the molecular formula C29H46N2OS and a molecular weight of 470.77 g/mol. Its IUPAC name is 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine.

Molecular Properties

Compound Name5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
PubChem CID14401073
Molecular FormulaC29H46N2OS
Molecular Weight470.77 g/mol
Exact Mass470.33
IUPAC Name5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
SMILESCCCCCCCCCCCSc1ncc(-c2ccc(OCCCCCCCC)cc2)cn1
InChIInChI=1S/C29H46N2OS/c1-3-5-7-9-11-12-13-15-17-23-33-29-30-24-27(25-31-29)26-18-20-28(21-19-26)32-22-16-14-10-8-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3
InChIKeyVVALQZVGJKLPAO-UHFFFAOYSA-N
XLogP9.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 59.51
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

1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
CID 18658274
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830

Frequently Asked Questions

What is the IUPAC name of 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine?
The IUPAC name of 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine (CID 14401073) is 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine.
What is the SMILES notation for 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine?
The canonical SMILES for 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine is CCCCCCCCCCCSc1ncc(-c2ccc(OCCCCCCCC)cc2)cn1.
What is the InChIKey of 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine?
The InChIKey is VVALQZVGJKLPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2OS/c1-3-5-7-9-11-12-13-15-17-23-33-29-30-24-27(25-31-29)26-18-20-28(21-19-26)32-22-16-14-10-8-6-4-2/h18-21,24-25H,3-17,22-23H2,1-2H3.
What are the key properties of 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine?
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine has a molecular weight of 470.77 g/mol, XLogP of 9.51, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine is sourced from PubChem (CID 14401073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).