6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C18H14F3N3O3S — CID 11165739

IUPAC6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H14F3N3O3S/c1-28(25,26)15-4-2-3-12(9-15)16-10-17(23-11-22-16)24-13-5-7-14(8-6-13)27-18(19,20)21/h2-11H,1H3,(H,22,23,24)
InChIKeyPWFWZBRXWTUXTL-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.19
Rot. Bonds5

About 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 11165739) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID11165739
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H14F3N3O3S/c1-28(25,26)15-4-2-3-12(9-15)16-10-17(23-11-22-16)24-13-5-7-14(8-6-13)27-18(19,20)21/h2-11H,1H3,(H,22,23,24)
InChIKeyPWFWZBRXWTUXTL-UHFFFAOYSA-N
XLogP4.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Urea deriv. 22
CID 5329828
2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
CID 56929167
4-(4-(Methylsulfonyl)phenyl)-2-(p-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 10476542
6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11336923
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
3-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 11774222
N-(4-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 42628828
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 42635272
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560
US10450297, Example 280
CID 57584679

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 11165739) is 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is PWFWZBRXWTUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-28(25,26)15-4-2-3-12(9-15)16-10-17(23-11-22-16)24-13-5-7-14(8-6-13)27-18(19,20)21/h2-11H,1H3,(H,22,23,24).
What are the key properties of 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 409.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11165739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).