ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C21H22F3N3O3S — CID 143206149

IUPACethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC.Cc1cc(-c2cccc(S(C)(=O)=O)c2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F3N3O3S.C2H6/c1-12-10-17(13-4-3-5-16(11-13)29(2,26)27)25-18(23-12)24-14-6-8-15(9-7-14)28-19(20,21)22;1-2/h3-11H,1-2H3,(H,23,24,25);1-2H3
InChIKeyNHWHLTXHYYZKAF-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.52
Rot. Bonds5

About ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 143206149) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Nameethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID143206149
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Nameethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC.Cc1cc(-c2cccc(S(C)(=O)=O)c2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H16F3N3O3S.C2H6/c1-12-10-17(13-4-3-5-16(11-13)29(2,26)27)25-18(23-12)24-14-6-8-15(9-7-14)28-19(20,21)22;1-2/h3-11H,1-2H3,(H,23,24,25);1-2H3
InChIKeyNHWHLTXHYYZKAF-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
2,6-bis(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11669393
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-(4-methoxyphenyl)-4-methyl-6-(5-phenyl-1,2-oxazol-3-yl)pyrimidin-2-amine
CID 23640779
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122288391
2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
CID 122628042

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 143206149) is ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CC.Cc1cc(-c2cccc(S(C)(=O)=O)c2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is NHWHLTXHYYZKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S.C2H6/c1-12-10-17(13-4-3-5-16(11-13)29(2,26)27)25-18(23-12)24-14-6-8-15(9-7-14)28-19(20,21)22;1-2/h3-11H,1-2H3,(H,23,24,25);1-2H3.
What are the key properties of ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 453.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143206149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).