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

C17H20F2N2OS — CID 19436437

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C17H20F2N2OS/c1-2-3-4-5-10-22-14-11-20-16(21-12-14)13-6-8-15(9-7-13)23-17(18)19/h6-9,11-12,17H,2-5,10H2,1H3
InChIKeyKPFBULSGXIOGTM-UHFFFAOYSA-N
MW338.42 g/mol
LogP5.42
Rot. Bonds9

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

2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine (PubChem CID 19436437) has the molecular formula C17H20F2N2OS and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine
PubChem CID19436437
Molecular FormulaC17H20F2N2OS
Molecular Weight338.42 g/mol
Exact Mass338.13
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C17H20F2N2OS/c1-2-3-4-5-10-22-14-11-20-16(21-12-14)13-6-8-15(9-7-13)23-17(18)19/h6-9,11-12,17H,2-5,10H2,1H3
InChIKeyKPFBULSGXIOGTM-UHFFFAOYSA-N
XLogP5.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.42
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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Related Compounds

2-[4-(difluoromethylsulfanyl)phenyl]-5-octylpyrimidine
CID 19436505
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine (CID 19436437) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine is CCCCCCOc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine?
The InChIKey is KPFBULSGXIOGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2OS/c1-2-3-4-5-10-22-14-11-20-16(21-12-14)13-6-8-15(9-7-13)23-17(18)19/h6-9,11-12,17H,2-5,10H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-hexoxypyrimidine has a molecular weight of 338.42 g/mol, XLogP of 5.42, 9 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-hexoxypyrimidine is sourced from PubChem (CID 19436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).