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

C26H26N6O3S — CID 155755894

IUPAC(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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(OCc4nccs4)cc3)c21
InChIInChI=1S/C26H26N6O3S/c1-31(2)12-3-4-23(33)32-13-14-34-25-21(32)10-9-20-24(25)26(29-17-28-20)30-18-5-7-19(8-6-18)35-16-22-27-11-15-36-22/h3-11,15,17H,12-14,16H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyWAEHTMLOUIOVRY-ONEGZZNKSA-N
MW502.60 g/mol
LogP4.25
Rot. Bonds8

About (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 155755894) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
PubChem CID155755894
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name(E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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(OCc4nccs4)cc3)c21
InChIInChI=1S/C26H26N6O3S/c1-31(2)12-3-4-23(33)32-13-14-34-25-21(32)10-9-20-24(25)26(29-17-28-20)30-18-5-7-19(8-6-18)35-16-22-27-11-15-36-22/h3-11,15,17H,12-14,16H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyWAEHTMLOUIOVRY-ONEGZZNKSA-N
XLogP4.25
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 155755894) is (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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-ylmethoxy)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-ylmethoxy)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(OCc4nccs4)cc3)c21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is WAEHTMLOUIOVRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-31(2)12-3-4-23(33)32-13-14-34-25-21(32)10-9-20-24(25)26(29-17-28-20)30-18-5-7-19(8-6-18)35-16-22-27-11-15-36-22/h3-11,15,17H,12-14,16H2,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-[10-[4-(1,3-thiazol-2-ylmethoxy)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-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 502.60 g/mol, XLogP of 4.25, 8 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-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 155755894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).