2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone

C22H21FN6O3 — CID 22060730

IUPAC2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)N1CCOCC1
InChIInChI=1S/C22H21FN6O3/c23-19-13-25-22(28-21(19)26-17-5-2-6-18(30)12-17)27-16-4-1-3-15(11-16)24-14-20(31)29-7-9-32-10-8-29/h1-6,11-14,30H,7-10H2,(H2,25,26,27,28)/b24-14+
InChIKeyQLHYBTUFFLEXFN-ZVHZXABRSA-N
MW436.45 g/mol
LogP3.37
Rot. Bonds6

About 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone

2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone (PubChem CID 22060730) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
PubChem CID22060730
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)N1CCOCC1
InChIInChI=1S/C22H21FN6O3/c23-19-13-25-22(28-21(19)26-17-5-2-6-18(30)12-17)27-16-4-1-3-15(11-16)24-14-20(31)29-7-9-32-10-8-29/h1-6,11-14,30H,7-10H2,(H2,25,26,27,28)/b24-14+
InChIKeyQLHYBTUFFLEXFN-ZVHZXABRSA-N
XLogP3.37
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone (CID 22060730) is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)N1CCOCC1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?
The InChIKey is QLHYBTUFFLEXFN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-19-13-25-22(28-21(19)26-17-5-2-6-18(30)12-17)27-16-4-1-3-15(11-16)24-14-20(31)29-7-9-32-10-8-29/h1-6,11-14,30H,7-10H2,(H2,25,26,27,28)/b24-14+.
What are the key properties of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?
2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone has a molecular weight of 436.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone is sourced from PubChem (CID 22060730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).