1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one

C19H13ClN4O2 — CID 155682701

IUPAC1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClN4O2/c1-2-16(25)24-8-9-26-18-15(24)7-6-14-17(18)19(22-11-21-14)23-13-5-3-4-12(20)10-13/h1,3-7,10-11H,8-9H2,(H,21,22,23)
InChIKeyNUDBYODGPSUWOI-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.39
Rot. Bonds2

About 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one

1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one (PubChem CID 155682701) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
PubChem CID155682701
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC Name1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Cl)c3)c21
InChIInChI=1S/C19H13ClN4O2/c1-2-16(25)24-8-9-26-18-15(24)7-6-14-17(18)19(22-11-21-14)23-13-5-3-4-12(20)10-13/h1,3-7,10-11H,8-9H2,(H,21,22,23)
InChIKeyNUDBYODGPSUWOI-UHFFFAOYSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682677
3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile
CID 155682689
(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)-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
1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155756009
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
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682686
(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
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755920
1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682697
(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

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one?
The IUPAC name of 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one (CID 155682701) is 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one is C#CC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Cl)c3)c21.
What is the InChIKey of 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one?
The InChIKey is NUDBYODGPSUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c1-2-16(25)24-8-9-26-18-15(24)7-6-14-17(18)19(22-11-21-14)23-13-5-3-4-12(20)10-13/h1,3-7,10-11H,8-9H2,(H,21,22,23).
What are the key properties of 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one?
1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one has a molecular weight of 364.79 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one is sourced from PubChem (CID 155682701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).