N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H16F3N3O2S — CID 118307655

IUPACN-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H16F3N3O2S/c1-12-8-14(13-4-3-5-16(11-13)28(2,26)27)10-15(9-12)24-18-23-7-6-17(25-18)19(20,21)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyPDOAVZALXFXDPN-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.62
Rot. Bonds4

About N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118307655) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118307655
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H16F3N3O2S/c1-12-8-14(13-4-3-5-16(11-13)28(2,26)27)10-15(9-12)24-18-23-7-6-17(25-18)19(20,21)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyPDOAVZALXFXDPN-UHFFFAOYSA-N
XLogP4.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 118307655) is N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PDOAVZALXFXDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-12-8-14(13-4-3-5-16(11-13)28(2,26)27)10-15(9-12)24-18-23-7-6-17(25-18)19(20,21)22/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 407.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118307655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).