6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C20H18F3N3O3S — CID 58560928

IUPAC6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-13(2)30(27,28)17-9-3-14(4-10-17)18-11-19(25-12-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h3-13H,1-2H3,(H,24,25,26)
InChIKeyIEERVTUDOXLMMK-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.97
Rot. Bonds6

About 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 58560928) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID58560928
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-13(2)30(27,28)17-9-3-14(4-10-17)18-11-19(25-12-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h3-13H,1-2H3,(H,24,25,26)
InChIKeyIEERVTUDOXLMMK-UHFFFAOYSA-N
XLogP4.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 58560928) is 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CC(C)S(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.
What is the InChIKey of 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is IEERVTUDOXLMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-13(2)30(27,28)17-9-3-14(4-10-17)18-11-19(25-12-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h3-13H,1-2H3,(H,24,25,26).
What are the key properties of 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 437.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 58560928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).