2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine

C24H36N2S — CID 54099109

IUPAC2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
SMILESCCCCCCCCCSc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C24H36N2S/c1-3-5-7-8-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyMZHCJKPOHZOIDO-UHFFFAOYSA-N
MW384.63 g/mol
LogP7.72
Rot. Bonds14

About 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine

2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine (PubChem CID 54099109) has the molecular formula C24H36N2S and a molecular weight of 384.63 g/mol. Its IUPAC name is 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine.

Molecular Properties

Compound Name2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
PubChem CID54099109
Molecular FormulaC24H36N2S
Molecular Weight384.63 g/mol
Exact Mass384.26
IUPAC Name2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine
SMILESCCCCCCCCCSc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C24H36N2S/c1-3-5-7-8-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKeyMZHCJKPOHZOIDO-UHFFFAOYSA-N
XLogP7.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 57.72
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

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-undecylsulfanylphenyl)pyrimidine
CID 177480129
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
CID 19436505

Frequently Asked Questions

What is the IUPAC name of 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine?
The IUPAC name of 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine (CID 54099109) is 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine.
What is the SMILES notation for 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine?
The canonical SMILES for 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine is CCCCCCCCCSc1ccc(-c2ncc(CCCCC)cn2)cc1.
What is the InChIKey of 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine?
The InChIKey is MZHCJKPOHZOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2S/c1-3-5-7-8-9-10-12-18-27-23-16-14-22(15-17-23)24-25-19-21(20-26-24)13-11-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3.
What are the key properties of 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine?
2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine has a molecular weight of 384.63 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonylsulfanylphenyl)-5-pentylpyrimidine is sourced from PubChem (CID 54099109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).