2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C21H19F4N5O3 — CID 174489150

IUPAC2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc(OC)cc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H19F4N5O3/c1-26-18(31)11-33-15-5-3-4-13(8-15)29-20-27-10-17(22)19(30-20)28-14-6-12(21(23,24)25)7-16(9-14)32-2/h3-10H,11H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyULBCRYAFCGFEKI-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.26
Rot. Bonds8

About 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 174489150) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID174489150
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC Name2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc(OC)cc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C21H19F4N5O3/c1-26-18(31)11-33-15-5-3-4-13(8-15)29-20-27-10-17(22)19(30-20)28-14-6-12(21(23,24)25)7-16(9-14)32-2/h3-10H,11H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyULBCRYAFCGFEKI-UHFFFAOYSA-N
XLogP4.26
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[5-fluoro-4-(pyrrol-1-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174475621
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 11648621
tert-butyl N-[6-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-4-yl]-N-methylcarbamate
CID 15604447
2-[3-[[5-fluoro-4-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466
4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 67277131
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
N-ethyl-2-[3-[[5-fluoro-4-[2-(2-hydroxy-2-methylhydrazinyl)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide
CID 143861968
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 174489150) is 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc(OC)cc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is ULBCRYAFCGFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3/c1-26-18(31)11-33-15-5-3-4-13(8-15)29-20-27-10-17(22)19(30-20)28-14-6-12(21(23,24)25)7-16(9-14)32-2/h3-10H,11H2,1-2H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 465.41 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 174489150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).