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

C18H15F3N4O2S — CID 169123690

IUPAC4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(N)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H15F3N4O2S/c1-28(26,27)13-6-7-15(22)14(10-13)16-8-9-23-17(25-16)24-12-4-2-11(3-5-12)18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25)
InChIKeyQDOJEVHVOYZRPU-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.89
Rot. Bonds4

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

4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 169123690) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID169123690
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(N)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H15F3N4O2S/c1-28(26,27)13-6-7-15(22)14(10-13)16-8-9-23-17(25-16)24-12-4-2-11(3-5-12)18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25)
InChIKeyQDOJEVHVOYZRPU-UHFFFAOYSA-N
XLogP3.89
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 169123690) is 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is CS(=O)(=O)c1ccc(N)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is QDOJEVHVOYZRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-28(26,27)13-6-7-15(22)14(10-13)16-8-9-23-17(25-16)24-12-4-2-11(3-5-12)18(19,20)21/h2-10H,22H2,1H3,(H,23,24,25).
What are the key properties of 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 408.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 169123690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).