(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

C25H24N6O3S — CID 155755918

IUPAC(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21
InChIInChI=1S/C25H24N6O3S/c1-30(2)12-3-4-21(32)31-13-14-33-23-20(31)10-9-19-22(23)24(28-16-27-19)29-17-5-7-18(8-6-17)34-25-26-11-15-35-25/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29)/b4-3+
InChIKeyIRCOFDTXYDJGQU-ONEGZZNKSA-N
MW488.57 g/mol
LogP4.47
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 155755918) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
PubChem CID155755918
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21
InChIInChI=1S/C25H24N6O3S/c1-30(2)12-3-4-21(32)31-13-14-33-23-20(31)10-9-19-22(23)24(28-16-27-19)29-17-5-7-18(8-6-17)34-25-26-11-15-35-25/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29)/b4-3+
InChIKeyIRCOFDTXYDJGQU-ONEGZZNKSA-N
XLogP4.47
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 155755918) is (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is IRCOFDTXYDJGQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-30(2)12-3-4-21(32)31-13-14-33-23-20(31)10-9-19-22(23)24(28-16-27-19)29-17-5-7-18(8-6-17)34-25-26-11-15-35-25/h3-11,15-16H,12-14H2,1-2H3,(H,27,28,29)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 488.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 155755918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).