2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide

C21H19F4N5O2 — CID 151399515

IUPAC2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide
SMILESCNC(=O)COC=C1C=CC=C(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C21H19F4N5O2/c1-26-18(31)12-32-11-13-3-2-4-16(9-13)29-20-27-10-17(22)19(30-20)28-15-7-5-14(6-8-15)21(23,24)25/h2-8,10-11H,9,12H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOWEHVYZSLFSTDB-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.28
Rot. Bonds7

About 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide

2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide (PubChem CID 151399515) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide
PubChem CID151399515
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide
SMILESCNC(=O)COC=C1C=CC=C(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C21H19F4N5O2/c1-26-18(31)12-32-11-13-3-2-4-16(9-13)29-20-27-10-17(22)19(30-20)28-15-7-5-14(6-8-15)21(23,24)25/h2-8,10-11H,9,12H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeyOWEHVYZSLFSTDB-UHFFFAOYSA-N
XLogP4.28
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955137
(Z)-[5-[[5-fluoro-4-[[(5Z)-5-(methylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 66910163
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 66910144
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
3-[[4-[[5-(dimethylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262680
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 89431806
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide?
The IUPAC name of 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide (CID 151399515) is 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide.
What is the SMILES notation for 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide?
The canonical SMILES for 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide is CNC(=O)COC=C1C=CC=C(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide?
The InChIKey is OWEHVYZSLFSTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O2/c1-26-18(31)12-32-11-13-3-2-4-16(9-13)29-20-27-10-17(22)19(30-20)28-15-7-5-14(6-8-15)21(23,24)25/h2-8,10-11H,9,12H2,1H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide?
2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide has a molecular weight of 449.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide is sourced from PubChem (CID 151399515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).