4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C21H20F3N5O3S — CID 143813287

IUPAC4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)=O)c2)n1
InChIInChI=1S/C21H20F3N5O3S/c1-32-17-7-6-13(18(25)30)9-16(17)28-20-27-11-15(21(22,23)24)19(29-20)26-10-12-4-3-5-14(8-12)33(2)31/h3-9,11H,10H2,1-2H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyFVNFWQDWRAUHBR-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.70
Rot. Bonds8

About 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 143813287) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID143813287
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)=O)c2)n1
InChIInChI=1S/C21H20F3N5O3S/c1-32-17-7-6-13(18(25)30)9-16(17)28-20-27-11-15(21(22,23)24)19(29-20)26-10-12-4-3-5-14(8-12)33(2)31/h3-9,11H,10H2,1-2H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyFVNFWQDWRAUHBR-UHFFFAOYSA-N
XLogP3.70
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480056
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
3-[[4-[[4-chloro-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 70997238
2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993233
benzyl 4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxybenzoate
CID 71143402
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
4-[[3-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]methylamino]quinazoline-8-carboxamide
CID 147809448
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 143813287) is 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc(S(C)=O)c2)n1.
What is the InChIKey of 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FVNFWQDWRAUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-32-17-7-6-13(18(25)30)9-16(17)28-20-27-11-15(21(22,23)24)19(29-20)26-10-12-4-3-5-14(8-12)33(2)31/h3-9,11H,10H2,1-2H3,(H2,25,30)(H2,26,27,28,29).
What are the key properties of 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 479.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 143813287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).