5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C41H38F6N6O6S2 — CID 87520875

IUPAC5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCCCS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CCCS(=O)(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C21H20F3N3O3S.C20H18F3N3O3S/c1-3-12-31(28,29)18-10-4-15(5-11-18)19-14(2)20(26-13-25-19)27-16-6-8-17(9-7-16)30-21(22,23)24;1-2-11-30(27,28)17-9-3-14(4-10-17)18-12-19(25-13-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,25,26,27);3-10,12-13H,2,11H2,1H3,(H,24,25,26)
InChIKeyIZWRBGMJNRZOGG-UHFFFAOYSA-N
MW888.91 g/mol
LogP10.25
Rot. Bonds14

About 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 87520875) has the molecular formula C41H38F6N6O6S2 and a molecular weight of 888.91 g/mol. Its IUPAC name is 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID87520875
Molecular FormulaC41H38F6N6O6S2
Molecular Weight888.91 g/mol
Exact Mass888.22
IUPAC Name5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCCCS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CCCS(=O)(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1
InChIInChI=1S/C21H20F3N3O3S.C20H18F3N3O3S/c1-3-12-31(28,29)18-10-4-15(5-11-18)19-14(2)20(26-13-25-19)27-16-6-8-17(9-7-16)30-21(22,23)24;1-2-11-30(27,28)17-9-3-14(4-10-17)18-12-19(25-13-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,25,26,27);3-10,12-13H,2,11H2,1H3,(H,24,25,26)
InChIKeyIZWRBGMJNRZOGG-UHFFFAOYSA-N
XLogP10.25
TPSA162.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.91
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 87520875) is 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CCCS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.CCCS(=O)(=O)c1ccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2C)cc1.
What is the InChIKey of 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is IZWRBGMJNRZOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S.C20H18F3N3O3S/c1-3-12-31(28,29)18-10-4-15(5-11-18)19-14(2)20(26-13-25-19)27-16-6-8-17(9-7-16)30-21(22,23)24;1-2-11-30(27,28)17-9-3-14(4-10-17)18-12-19(25-13-24-18)26-15-5-7-16(8-6-15)29-20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,25,26,27);3-10,12-13H,2,11H2,1H3,(H,24,25,26).
What are the key properties of 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 888.91 g/mol, XLogP of 10.25, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 87520875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).