4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine

C12H13F2N5S — CID 80759343

IUPAC4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccccc2SC(F)F)nc(N)n1
InChIInChI=1S/C12H13F2N5S/c1-16-9-6-10(19-12(15)18-9)17-7-4-2-3-5-8(7)20-11(13)14/h2-6,11H,1H3,(H4,15,16,17,18,19)
InChIKeyGYFIJQIFAOYIJV-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.16
Rot. Bonds5

About 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine

4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 80759343) has the molecular formula C12H13F2N5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID80759343
Molecular FormulaC12H13F2N5S
Molecular Weight297.33 g/mol
Exact Mass297.09
IUPAC Name4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2ccccc2SC(F)F)nc(N)n1
InChIInChI=1S/C12H13F2N5S/c1-16-9-6-10(19-12(15)18-9)17-7-4-2-3-5-8(7)20-11(13)14/h2-6,11H,1H3,(H4,15,16,17,18,19)
InChIKeyGYFIJQIFAOYIJV-UHFFFAOYSA-N
XLogP3.16
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[2-(difluoromethylsulfanyl)phenyl]pyrimidine-4,6-diamine
CID 80759668
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 114258171
4-N-[2-(difluoromethylsulfanyl)phenyl]-2-methyl-1H-imidazole-4,5-diamine
CID 55011852
4-N-(2,4-dichlorophenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80759587
4-N-(5-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755709
4-N-(4-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 114256694
4-N-(2-fluorophenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80761101
4-N-(2-chloro-4-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755521
4-N-[2-(difluoromethoxy)phenyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80729422
4-N-(2,2-difluoroethyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 115409505
4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80817280

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine (CID 80759343) is 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(Nc2ccccc2SC(F)F)nc(N)n1.
What is the InChIKey of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is GYFIJQIFAOYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5S/c1-16-9-6-10(19-12(15)18-9)17-7-4-2-3-5-8(7)20-11(13)14/h2-6,11H,1H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine?
4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 297.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80759343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).