2-(4-undecylsulfanylphenyl)pyrimidine

C21H30N2S — CID 177480129

IUPAC2-(4-undecylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCCSc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C21H30N2S/c1-2-3-4-5-6-7-8-9-10-18-24-20-14-12-19(13-15-20)21-22-16-11-17-23-21/h11-17H,2-10,18H2,1H3
InChIKeyAXWSKZGDHDARAA-UHFFFAOYSA-N
MW342.55 g/mol
LogP6.77
Rot. Bonds12

About 2-(4-undecylsulfanylphenyl)pyrimidine

2-(4-undecylsulfanylphenyl)pyrimidine (PubChem CID 177480129) has the molecular formula C21H30N2S and a molecular weight of 342.55 g/mol. Its IUPAC name is 2-(4-undecylsulfanylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-undecylsulfanylphenyl)pyrimidine
PubChem CID177480129
Molecular FormulaC21H30N2S
Molecular Weight342.55 g/mol
Exact Mass342.21
IUPAC Name2-(4-undecylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCCSc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C21H30N2S/c1-2-3-4-5-6-7-8-9-10-18-24-20-14-12-19(13-15-20)21-22-16-11-17-23-21/h11-17H,2-10,18H2,1H3
InChIKeyAXWSKZGDHDARAA-UHFFFAOYSA-N
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.77
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

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
CID 54099109
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-octadecylsulfanylpyridine
CID 177449547
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
2-[4-(4-hexylphenyl)phenyl]pyrimidine
CID 57180081
nickel;octylsulfanylbenzene
CID 157277722
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281

Frequently Asked Questions

What is the IUPAC name of 2-(4-undecylsulfanylphenyl)pyrimidine?
The IUPAC name of 2-(4-undecylsulfanylphenyl)pyrimidine (CID 177480129) is 2-(4-undecylsulfanylphenyl)pyrimidine.
What is the SMILES notation for 2-(4-undecylsulfanylphenyl)pyrimidine?
The canonical SMILES for 2-(4-undecylsulfanylphenyl)pyrimidine is CCCCCCCCCCCSc1ccc(-c2ncccn2)cc1.
What is the InChIKey of 2-(4-undecylsulfanylphenyl)pyrimidine?
The InChIKey is AXWSKZGDHDARAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2S/c1-2-3-4-5-6-7-8-9-10-18-24-20-14-12-19(13-15-20)21-22-16-11-17-23-21/h11-17H,2-10,18H2,1H3.
What are the key properties of 2-(4-undecylsulfanylphenyl)pyrimidine?
2-(4-undecylsulfanylphenyl)pyrimidine has a molecular weight of 342.55 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-undecylsulfanylphenyl)pyrimidine is sourced from PubChem (CID 177480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).