5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine

C23H26N2S — CID 27351081

IUPAC5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine
SMILESCCCCCSc1nc(-c2ccccc2)nc(C)c1Cc1ccccc1
InChIInChI=1S/C23H26N2S/c1-3-4-11-16-26-23-21(17-19-12-7-5-8-13-19)18(2)24-22(25-23)20-14-9-6-10-15-20/h5-10,12-15H,3-4,11,16-17H2,1-2H3
InChIKeyNCEDWBVXBHDXBO-UHFFFAOYSA-N
MW362.54 g/mol
LogP6.33
Rot. Bonds8

About 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine

5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine (PubChem CID 27351081) has the molecular formula C23H26N2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine
PubChem CID27351081
Molecular FormulaC23H26N2S
Molecular Weight362.54 g/mol
Exact Mass362.18
IUPAC Name5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine
SMILESCCCCCSc1nc(-c2ccccc2)nc(C)c1Cc1ccccc1
InChIInChI=1S/C23H26N2S/c1-3-4-11-16-26-23-21(17-19-12-7-5-8-13-19)18(2)24-22(25-23)20-14-9-6-10-15-20/h5-10,12-15H,3-4,11,16-17H2,1-2H3
InChIKeyNCEDWBVXBHDXBO-UHFFFAOYSA-N
XLogP6.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 56.33
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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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine?
The IUPAC name of 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine (CID 27351081) is 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine?
The canonical SMILES for 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine is CCCCCSc1nc(-c2ccccc2)nc(C)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine?
The InChIKey is NCEDWBVXBHDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S/c1-3-4-11-16-26-23-21(17-19-12-7-5-8-13-19)18(2)24-22(25-23)20-14-9-6-10-15-20/h5-10,12-15H,3-4,11,16-17H2,1-2H3.
What are the key properties of 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine?
5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine has a molecular weight of 362.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-6-pentylsulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 27351081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).