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

C16H18F2N2S — CID 15044704

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C16H18F2N2S/c1-2-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)21-16(17)18/h6-11,16H,2-5H2,1H3
InChIKeyTWBGPQCKJRVJDQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.19
Rot. Bonds7

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

2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine (PubChem CID 15044704) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine
PubChem CID15044704
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C16H18F2N2S/c1-2-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)21-16(17)18/h6-11,16H,2-5H2,1H3
InChIKeyTWBGPQCKJRVJDQ-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.19
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-pentylpyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine (CID 15044704) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine?
The InChIKey is TWBGPQCKJRVJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c1-2-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)21-16(17)18/h6-11,16H,2-5H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-pentylpyrimidine has a molecular weight of 308.40 g/mol, XLogP of 5.19, 7 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-pentylpyrimidine is sourced from PubChem (CID 15044704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).