1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

C22H18N4O2 — CID 155682677

IUPAC1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC#Cc1cccc(CNc2ncnc3ccc4c(c23)OCCN4C(=O)C=C)c1
InChIInChI=1S/C22H18N4O2/c1-3-15-6-5-7-16(12-15)13-23-22-20-17(24-14-25-22)8-9-18-21(20)28-11-10-26(18)19(27)4-2/h1,4-9,12,14H,2,10-11,13H2,(H,23,24,25)
InChIKeyFVJPJOCYKCVFIX-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.13
Rot. Bonds4

About 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155682677) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
PubChem CID155682677
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC#Cc1cccc(CNc2ncnc3ccc4c(c23)OCCN4C(=O)C=C)c1
InChIInChI=1S/C22H18N4O2/c1-3-15-6-5-7-16(12-15)13-23-22-20-17(24-14-25-22)8-9-18-21(20)28-11-10-26(18)19(27)4-2/h1,4-9,12,14H,2,10-11,13H2,(H,23,24,25)
InChIKeyFVJPJOCYKCVFIX-UHFFFAOYSA-N
XLogP3.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[10-(benzylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682597
3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile
CID 155682689
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682686
1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682697
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-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
CID 155682701
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
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755920
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-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-(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)-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

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155682677) is 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C#Cc1cccc(CNc2ncnc3ccc4c(c23)OCCN4C(=O)C=C)c1.
What is the InChIKey of 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is FVJPJOCYKCVFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-3-15-6-5-7-16(12-15)13-23-22-20-17(24-14-25-22)8-9-18-21(20)28-11-10-26(18)19(27)4-2/h1,4-9,12,14H,2,10-11,13H2,(H,23,24,25).
What are the key properties of 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 370.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155682677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).