2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H23F3N4O4S2 — CID 59606301

IUPAC2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H23F3N4O4S2/c1-34(30,31)11-10-15-6-8-17(9-7-15)28-21-27-14-19(22(23,24)25)20(29-21)26-13-16-4-3-5-18(12-16)35(2,32)33/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,28,29)
InChIKeyVFTPKUROUSRYHF-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.84
Rot. Bonds9

About 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 59606301) has the molecular formula C22H23F3N4O4S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID59606301
Molecular FormulaC22H23F3N4O4S2
Molecular Weight528.58 g/mol
Exact Mass528.11
IUPAC Name2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)CCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H23F3N4O4S2/c1-34(30,31)11-10-15-6-8-17(9-7-15)28-21-27-14-19(22(23,24)25)20(29-21)26-13-16-4-3-5-18(12-16)35(2,32)33/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,28,29)
InChIKeyVFTPKUROUSRYHF-UHFFFAOYSA-N
XLogP3.84
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 59606301) is 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)CCc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VFTPKUROUSRYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S2/c1-34(30,31)11-10-15-6-8-17(9-7-15)28-21-27-14-19(22(23,24)25)20(29-21)26-13-16-4-3-5-18(12-16)35(2,32)33/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 528.58 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59606301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).