N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C20H18F3N3O2S — CID 45270336

IUPACN-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-13-3-5-14(6-4-13)12-24-19-25-17(11-18(26-19)20(21,22)23)15-7-9-16(10-8-15)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)
InChIKeySOVUYZOWFFJUCQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.49
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45270336) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45270336
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-13-3-5-14(6-4-13)12-24-19-25-17(11-18(26-19)20(21,22)23)15-7-9-16(10-8-15)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26)
InChIKeySOVUYZOWFFJUCQ-UHFFFAOYSA-N
XLogP4.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 45270336) is N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(CNc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SOVUYZOWFFJUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-13-3-5-14(6-4-13)12-24-19-25-17(11-18(26-19)20(21,22)23)15-7-9-16(10-8-15)29(2,27)28/h3-11H,12H2,1-2H3,(H,24,25,26).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 421.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45270336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).