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

C28H28N6O3 — CID 155755956

IUPAC(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-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(OCc4cccnc4)cc3)c21
InChIInChI=1S/C28H28N6O3/c1-33(2)14-4-6-25(35)34-15-16-36-27-24(34)12-11-23-26(27)28(31-19-30-23)32-21-7-9-22(10-8-21)37-18-20-5-3-13-29-17-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,30,31,32)/b6-4+
InChIKeyYSHJPHUCWMNDKH-GQCTYLIASA-N
MW496.57 g/mol
LogP4.19
Rot. Bonds8

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

(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 155755956) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-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-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
PubChem CID155755956
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-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(OCc4cccnc4)cc3)c21
InChIInChI=1S/C28H28N6O3/c1-33(2)14-4-6-25(35)34-15-16-36-27-24(34)12-11-23-26(27)28(31-19-30-23)32-21-7-9-22(10-8-21)37-18-20-5-3-13-29-17-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,30,31,32)/b6-4+
InChIKeyYSHJPHUCWMNDKH-GQCTYLIASA-N
XLogP4.19
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 155755956) is (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-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-(pyridin-3-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-(pyridin-3-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(OCc4cccnc4)cc3)c21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
The InChIKey is YSHJPHUCWMNDKH-GQCTYLIASA-N. The full InChI is InChI=1S/C28H28N6O3/c1-33(2)14-4-6-25(35)34-15-16-36-27-24(34)12-11-23-26(27)28(31-19-30-23)32-21-7-9-22(10-8-21)37-18-20-5-3-13-29-17-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,30,31,32)/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 496.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 155755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).