N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide

C22H22F3N5O3 — CID 129132695

IUPACN-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3NC(C)=O)n2)cc(OC)c1
InChIInChI=1S/C22H22F3N5O3/c1-12-5-6-18(19(7-12)27-13(2)31)29-20-17(22(23,24)25)11-26-21(30-20)28-14-8-15(32-3)10-16(9-14)33-4/h5-11H,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeyQKEUBPMKFBYERU-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.27
Rot. Bonds7

About N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide

N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide (PubChem CID 129132695) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
PubChem CID129132695
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3NC(C)=O)n2)cc(OC)c1
InChIInChI=1S/C22H22F3N5O3/c1-12-5-6-18(19(7-12)27-13(2)31)29-20-17(22(23,24)25)11-26-21(30-20)28-14-8-15(32-3)10-16(9-14)33-4/h5-11H,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeyQKEUBPMKFBYERU-UHFFFAOYSA-N
XLogP5.27
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330
N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
N-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331158
N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333548
3-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696479
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 146470479
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90338980
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 156831783
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide?
The IUPAC name of N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide (CID 129132695) is N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide.
What is the SMILES notation for N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide?
The canonical SMILES for N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide is COc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C)cc3NC(C)=O)n2)cc(OC)c1.
What is the InChIKey of N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide?
The InChIKey is QKEUBPMKFBYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-12-5-6-18(19(7-12)27-13(2)31)29-20-17(22(23,24)25)11-26-21(30-20)28-14-8-15(32-3)10-16(9-14)33-4/h5-11H,1-4H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide?
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide has a molecular weight of 461.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide is sourced from PubChem (CID 129132695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).