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

C18H22F2N2OS — CID 19436049

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C18H22F2N2OS/c1-2-3-4-5-6-11-23-15-12-21-17(22-13-15)14-7-9-16(10-8-14)24-18(19)20/h7-10,12-13,18H,2-6,11H2,1H3
InChIKeyADENFGAKWWGJPF-UHFFFAOYSA-N
MW352.45 g/mol
LogP5.81
Rot. Bonds10

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

2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine (PubChem CID 19436049) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine
PubChem CID19436049
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C18H22F2N2OS/c1-2-3-4-5-6-11-23-15-12-21-17(22-13-15)14-7-9-16(10-8-14)24-18(19)20/h7-10,12-13,18H,2-6,11H2,1H3
InChIKeyADENFGAKWWGJPF-UHFFFAOYSA-N
XLogP5.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-heptoxypyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine (CID 19436049) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine is CCCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine?
The InChIKey is ADENFGAKWWGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS/c1-2-3-4-5-6-11-23-15-12-21-17(22-13-15)14-7-9-16(10-8-14)24-18(19)20/h7-10,12-13,18H,2-6,11H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine has a molecular weight of 352.45 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)phenyl]-5-heptoxypyrimidine is sourced from PubChem (CID 19436049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).