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

C20H18F3N3O2S — CID 45269433

IUPACN-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3
InChIKeyYSGYFZBBGKJFAX-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.64
Rot. Bonds4

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

N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45269433) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45269433
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3
InChIKeyYSGYFZBBGKJFAX-UHFFFAOYSA-N
XLogP4.64
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 45269433) is N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(N(C)c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YSGYFZBBGKJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 421.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45269433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).