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

C18H22F2N2S — CID 19436258

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C18H22F2N2S/c1-2-3-4-5-6-7-14-12-21-17(22-13-14)15-8-10-16(11-9-15)23-18(19)20/h8-13,18H,2-7H2,1H3
InChIKeySRBALHLNCGIJTD-UHFFFAOYSA-N
MW336.45 g/mol
LogP5.97
Rot. Bonds9

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

2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine (PubChem CID 19436258) has the molecular formula C18H22F2N2S and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine
PubChem CID19436258
Molecular FormulaC18H22F2N2S
Molecular Weight336.45 g/mol
Exact Mass336.15
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C18H22F2N2S/c1-2-3-4-5-6-7-14-12-21-17(22-13-14)15-8-10-16(11-9-15)23-18(19)20/h8-13,18H,2-7H2,1H3
InChIKeySRBALHLNCGIJTD-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.97
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 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine (CID 19436258) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine?
The InChIKey is SRBALHLNCGIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2S/c1-2-3-4-5-6-7-14-12-21-17(22-13-14)15-8-10-16(11-9-15)23-18(19)20/h8-13,18H,2-7H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-heptylpyrimidine has a molecular weight of 336.45 g/mol, XLogP of 5.97, 9 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-heptylpyrimidine is sourced from PubChem (CID 19436258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).