2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine

C19H24F2N2S — CID 19436505

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C19H24F2N2S/c1-2-3-4-5-6-7-8-15-13-22-18(23-14-15)16-9-11-17(12-10-16)24-19(20)21/h9-14,19H,2-8H2,1H3
InChIKeyHNCSSFFMSPPVIP-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.36
Rot. Bonds10

About 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine

2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine (PubChem CID 19436505) has the molecular formula C19H24F2N2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
PubChem CID19436505
Molecular FormulaC19H24F2N2S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C19H24F2N2S/c1-2-3-4-5-6-7-8-15-13-22-18(23-14-15)16-9-11-17(12-10-16)24-19(20)21/h9-14,19H,2-8H2,1H3
InChIKeyHNCSSFFMSPPVIP-UHFFFAOYSA-N
XLogP6.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(difluoromethylsulfanyl)phenyl]-5-ethylpyrimidine
CID 19436410
2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine
CID 19436437
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-nonylsulfanylphenyl)-5-pentylpyrimidine
CID 54099109
2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine (CID 19436505) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine?
The InChIKey is HNCSSFFMSPPVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2S/c1-2-3-4-5-6-7-8-15-13-22-18(23-14-15)16-9-11-17(12-10-16)24-19(20)21/h9-14,19H,2-8H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine has a molecular weight of 350.48 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 19436505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).