4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

C18H17FN4O3S — CID 66576206

IUPAC4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C18H17FN4O3S/c1-26-16-9-13(19)6-7-15(16)17-20-11-21-18(23-17)22-14-5-3-4-12(8-14)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,20,21,22,23)
InChIKeySIZCGYPBEMJYPU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.97
Rot. Bonds6

About 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine

4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 66576206) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID66576206
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C18H17FN4O3S/c1-26-16-9-13(19)6-7-15(16)17-20-11-21-18(23-17)22-14-5-3-4-12(8-14)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,20,21,22,23)
InChIKeySIZCGYPBEMJYPU-UHFFFAOYSA-N
XLogP2.97
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine (CID 66576206) is 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is SIZCGYPBEMJYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-26-16-9-13(19)6-7-15(16)17-20-11-21-18(23-17)22-14-5-3-4-12(8-14)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine?
4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 388.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 66576206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).