[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C20H20F3N4O4PS — CID 67480056

IUPAC[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCS(=O)c1cccc(CNc2nc(Nc3ccc(CP(=O)(O)O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N4O4PS/c1-33(31)16-4-2-3-14(9-16)10-24-18-17(20(21,22)23)11-25-19(27-18)26-15-7-5-13(6-8-15)12-32(28,29)30/h2-9,11H,10,12H2,1H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyIGEOBJVLQOCZEO-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.27
Rot. Bonds8

About [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67480056) has the molecular formula C20H20F3N4O4PS and a molecular weight of 500.44 g/mol. Its IUPAC name is [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
PubChem CID67480056
Molecular FormulaC20H20F3N4O4PS
Molecular Weight500.44 g/mol
Exact Mass500.09
IUPAC Name[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCS(=O)c1cccc(CNc2nc(Nc3ccc(CP(=O)(O)O)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H20F3N4O4PS/c1-33(31)16-4-2-3-14(9-16)10-24-18-17(20(21,22)23)11-25-19(27-18)26-15-7-5-13(6-8-15)12-32(28,29)30/h2-9,11H,10,12H2,1H3,(H2,28,29,30)(H2,24,25,26,27)
InChIKeyIGEOBJVLQOCZEO-UHFFFAOYSA-N
XLogP4.27
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143813287
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
CID 178080613
CID 178080613
[4-[[4-[4-cyano-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480278
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480164
3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
CID 139290997
2-[4-(methylaminomethyl)anilino]-4-[[2-[[methyl(sulfinato)amino]methyl]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
CID 90091862
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67480056) is [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CS(=O)c1cccc(CNc2nc(Nc3ccc(CP(=O)(O)O)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The InChIKey is IGEOBJVLQOCZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N4O4PS/c1-33(31)16-4-2-3-14(9-16)10-24-18-17(20(21,22)23)11-25-19(27-18)26-15-7-5-13(6-8-15)12-32(28,29)30/h2-9,11H,10,12H2,1H3,(H2,28,29,30)(H2,24,25,26,27).
What are the key properties of [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 500.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67480056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).