N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine

C19H16F3N3O2S — CID 11429689

IUPACN-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)18-24-16(19(20,21)22)11-17(25-18)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeySTQCNLNBMACVIC-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.18
Rot. Bonds5

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

N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 11429689) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID11429689
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)18-24-16(19(20,21)22)11-17(25-18)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeySTQCNLNBMACVIC-UHFFFAOYSA-N
XLogP4.18
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 11429689) is N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine is CS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is STQCNLNBMACVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)18-24-16(19(20,21)22)11-17(25-18)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine?
N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 407.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 11429689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).