4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

C18H15F3N4O2S — CID 10272841

IUPAC4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-28(26,27)14-4-2-13(3-5-14)15-10-16(18(19,20)21)25-17(24-15)23-11-12-6-8-22-9-7-12/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyZPFDEAHOLPBUGX-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.57
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 10272841) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID10272841
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccncc3)n2)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-28(26,27)14-4-2-13(3-5-14)15-10-16(18(19,20)21)25-17(24-15)23-11-12-6-8-22-9-7-12/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyZPFDEAHOLPBUGX-UHFFFAOYSA-N
XLogP3.57
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 10272841) is 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccncc3)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZPFDEAHOLPBUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-28(26,27)14-4-2-13(3-5-14)15-10-16(18(19,20)21)25-17(24-15)23-11-12-6-8-22-9-7-12/h2-10H,11H2,1H3,(H,23,24,25).
What are the key properties of 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 408.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 10272841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).