6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

C21H23FN4O2S — CID 90189324

IUPAC6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(F)ccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H23FN4O2S/c1-13-14(2)18(22)9-8-17(13)19-12-20(26-21(23)25-19)24-11-10-15-4-6-16(7-5-15)29(3,27)28/h4-9,12H,10-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyHYSVKXIWXQPFNZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.54
Rot. Bonds6

About 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 90189324) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID90189324
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1c(F)ccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H23FN4O2S/c1-13-14(2)18(22)9-8-17(13)19-12-20(26-21(23)25-19)24-11-10-15-4-6-16(7-5-15)29(3,27)28/h4-9,12H,10-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyHYSVKXIWXQPFNZ-UHFFFAOYSA-N
XLogP3.54
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (CID 90189324) is 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is Cc1c(F)ccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C.
What is the InChIKey of 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is HYSVKXIWXQPFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-13-14(2)18(22)9-8-17(13)19-12-20(26-21(23)25-19)24-11-10-15-4-6-16(7-5-15)29(3,27)28/h4-9,12H,10-11H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 414.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90189324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).