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

C15H16N4O3 — CID 155682686

IUPAC1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(NCCO)c21
InChIInChI=1S/C15H16N4O3/c1-2-12(21)19-6-8-22-14-11(19)4-3-10-13(14)15(16-5-7-20)18-9-17-10/h2-4,9,20H,1,5-8H2,(H,16,17,18)
InChIKeyIHBICJOEYXMSAY-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.95
Rot. Bonds4

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

1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155682686) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
PubChem CID155682686
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(NCCO)c21
InChIInChI=1S/C15H16N4O3/c1-2-12(21)19-6-8-22-14-11(19)4-3-10-13(14)15(16-5-7-20)18-9-17-10/h2-4,9,20H,1,5-8H2,(H,16,17,18)
InChIKeyIHBICJOEYXMSAY-UHFFFAOYSA-N
XLogP0.95
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155682686) is 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2c1ccc1ncnc(NCCO)c21.
What is the InChIKey of 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is IHBICJOEYXMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-12(21)19-6-8-22-14-11(19)4-3-10-13(14)15(16-5-7-20)18-9-17-10/h2-4,9,20H,1,5-8H2,(H,16,17,18).
What are the key properties of 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 300.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155682686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).