5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine

C15H24ClF2N3S — CID 19892089

IUPAC5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCCCCCCCSC(F)F)c1Cl
InChIInChI=1S/C15H24ClF2N3S/c1-2-12-13(16)14(21-11-20-12)19-9-7-5-3-4-6-8-10-22-15(17)18/h11,15H,2-10H2,1H3,(H,19,20,21)
InChIKeyMFJLPVSGBLRMPX-UHFFFAOYSA-N
MW351.89 g/mol
LogP5.40
Rot. Bonds12

About 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine

5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine (PubChem CID 19892089) has the molecular formula C15H24ClF2N3S and a molecular weight of 351.89 g/mol. Its IUPAC name is 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine
PubChem CID19892089
Molecular FormulaC15H24ClF2N3S
Molecular Weight351.89 g/mol
Exact Mass351.13
IUPAC Name5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCCCCCCCSC(F)F)c1Cl
InChIInChI=1S/C15H24ClF2N3S/c1-2-12-13(16)14(21-11-20-12)19-9-7-5-3-4-6-8-10-22-15(17)18/h11,15H,2-10H2,1H3,(H,19,20,21)
InChIKeyMFJLPVSGBLRMPX-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.89
LogP ≤ 55.40
H-Bond Donors ≤ 51
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 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine (CID 19892089) is 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine is CCc1ncnc(NCCCCCCCCSC(F)F)c1Cl.
What is the InChIKey of 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine?
The InChIKey is MFJLPVSGBLRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClF2N3S/c1-2-12-13(16)14(21-11-20-12)19-9-7-5-3-4-6-8-10-22-15(17)18/h11,15H,2-10H2,1H3,(H,19,20,21).
What are the key properties of 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine?
5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine has a molecular weight of 351.89 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[8-(difluoromethylsulfanyl)octyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 19892089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).