N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

C23H24F3N3O4S — CID 76795197

IUPACN-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O4S/c1-15(32-14-17-7-5-4-6-8-17)16(2)33-21-20(23(24,25)26)13-27-22(29-21)28-18-9-11-19(12-10-18)34(3,30)31/h4-13,15-16H,14H2,1-3H3,(H,27,28,29)
InChIKeyCUNQAFZRBJSWPB-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.02
Rot. Bonds9

About N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine

N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 76795197) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID76795197
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC NameN-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C23H24F3N3O4S/c1-15(32-14-17-7-5-4-6-8-17)16(2)33-21-20(23(24,25)26)13-27-22(29-21)28-18-9-11-19(12-10-18)34(3,30)31/h4-13,15-16H,14H2,1-3H3,(H,27,28,29)
InChIKeyCUNQAFZRBJSWPB-UHFFFAOYSA-N
XLogP5.02
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-cyclopentylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine
CID 76795208
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
3-[2-(4-cyclopropylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methylbutan-2-ol
CID 75114292
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
4-(4-methylphenoxy)-N-phenyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 172680342
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
N-(4-butan-2-ylphenyl)-4-ethoxy-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-butan-2-ylphenyl)-4-propoxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 158504862
2-[(4-fluorophenyl)methoxy]-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine
CID 69159158
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine (CID 76795197) is N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is CC(OCc1ccccc1)C(C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is CUNQAFZRBJSWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-15(32-14-17-7-5-4-6-8-17)16(2)33-21-20(23(24,25)26)13-27-22(29-21)28-18-9-11-19(12-10-18)34(3,30)31/h4-13,15-16H,14H2,1-3H3,(H,27,28,29).
What are the key properties of N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine?
N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 495.52 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-4-(3-phenylmethoxybutan-2-yloxy)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 76795197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).