3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine

C13H13F2N3O2S — CID 106679000

IUPAC3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
SMILESCOc1cc(CSc2nccnc2N)ccc1OC(F)F
InChIInChI=1S/C13H13F2N3O2S/c1-19-10-6-8(2-3-9(10)20-13(14)15)7-21-12-11(16)17-4-5-18-12/h2-6,13H,7H2,1H3,(H2,16,17)
InChIKeyAXNMKPIBDUQSDA-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.96
Rot. Bonds6

About 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine (PubChem CID 106679000) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
PubChem CID106679000
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
SMILESCOc1cc(CSc2nccnc2N)ccc1OC(F)F
InChIInChI=1S/C13H13F2N3O2S/c1-19-10-6-8(2-3-9(10)20-13(14)15)7-21-12-11(16)17-4-5-18-12/h2-6,13H,7H2,1H3,(H2,16,17)
InChIKeyAXNMKPIBDUQSDA-UHFFFAOYSA-N
XLogP2.96
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8506358
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 32793666
2-cyclopropyl-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]quinazoline
CID 24579298
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
1-[4-cyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 24613602
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
3,4-dicyclopropyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazole
CID 9028316
3-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazin-2-amine
CID 115914318
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]butanoic acid
CID 105352638
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8809313
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(difluoromethylsulfanyl)-N-methylpyridine-3-carboxamide
CID 55380693

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine (CID 106679000) is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine is COc1cc(CSc2nccnc2N)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine?
The InChIKey is AXNMKPIBDUQSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-19-10-6-8(2-3-9(10)20-13(14)15)7-21-12-11(16)17-4-5-18-12/h2-6,13H,7H2,1H3,(H2,16,17).
What are the key properties of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine?
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine has a molecular weight of 313.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 106679000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).