2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid

C20H17FN6O3 — CID 91564426

IUPAC2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid
SMILESO=CCNc1cccc(Nc2nc(Nc3ccc(/N=C/C(=O)O)cc3)ncc2F)c1
InChIInChI=1S/C20H17FN6O3/c21-17-11-24-20(26-14-6-4-13(5-7-14)23-12-18(29)30)27-19(17)25-16-3-1-2-15(10-16)22-8-9-28/h1-7,9-12,22H,8H2,(H,29,30)(H2,24,25,26,27)/b23-12+
InChIKeyQVIQSNBTVYWDOM-FSJBWODESA-N
MW408.39 g/mol
LogP3.50
Rot. Bonds9

About 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid

2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid (PubChem CID 91564426) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid
PubChem CID91564426
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid
SMILESO=CCNc1cccc(Nc2nc(Nc3ccc(/N=C/C(=O)O)cc3)ncc2F)c1
InChIInChI=1S/C20H17FN6O3/c21-17-11-24-20(26-14-6-4-13(5-7-14)23-12-18(29)30)27-19(17)25-16-3-1-2-15(10-16)22-8-9-28/h1-7,9-12,22H,8H2,(H,29,30)(H2,24,25,26,27)/b23-12+
InChIKeyQVIQSNBTVYWDOM-FSJBWODESA-N
XLogP3.50
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-[2-(methylamino)ethyl]acetamide
CID 22060541
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-1-piperazin-1-ylethanone
CID 66762369
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
CID 67400906
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid?
The IUPAC name of 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid (CID 91564426) is 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid?
The canonical SMILES for 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid is O=CCNc1cccc(Nc2nc(Nc3ccc(/N=C/C(=O)O)cc3)ncc2F)c1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid?
The InChIKey is QVIQSNBTVYWDOM-FSJBWODESA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-17-11-24-20(26-14-6-4-13(5-7-14)23-12-18(29)30)27-19(17)25-16-3-1-2-15(10-16)22-8-9-28/h1-7,9-12,22H,8H2,(H,29,30)(H2,24,25,26,27)/b23-12+.
What are the key properties of 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid?
2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid has a molecular weight of 408.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[3-(2-oxoethylamino)anilino]pyrimidin-2-yl]amino]phenyl]iminoacetic acid is sourced from PubChem (CID 91564426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).