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

C22H22ClN5O2 — CID 155682617

IUPAC(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C22H22ClN5O2/c1-27(2)11-3-4-19(29)28-12-13-30-21-18(28)10-9-17-20(21)22(25-14-24-17)26-16-7-5-15(23)6-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,26)/b4-3+
InChIKeyUPVYFQUMQWRSTK-ONEGZZNKSA-N
MW423.90 g/mol
LogP3.87
Rot. Bonds5

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

(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 155682617) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID155682617
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C22H22ClN5O2/c1-27(2)11-3-4-19(29)28-12-13-30-21-18(28)10-9-17-20(21)22(25-14-24-17)26-16-7-5-15(23)6-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,26)/b4-3+
InChIKeyUPVYFQUMQWRSTK-ONEGZZNKSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[10-(3-chloro-4-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 155682630
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
(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
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755920
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 156693106
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-phenylmethoxybut-2-en-1-one
CID 156693103
1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
CID 155682701
(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 139474456
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682686
1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155755932
4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
CID 123297823
(E)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 139474196

Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one (CID 155682617) is (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Cl)cc3)c21.
What is the InChIKey of (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is UPVYFQUMQWRSTK-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-27(2)11-3-4-19(29)28-12-13-30-21-18(28)10-9-17-20(21)22(25-14-24-17)26-16-7-5-15(23)6-8-16/h3-10,14H,11-13H2,1-2H3,(H,24,25,26)/b4-3+.
What are the key properties of (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 423.90 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 155682617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).