4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one

C25H25N5O3 — CID 122417788

IUPAC4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIInChI=1S/C25H25N5O3/c1-2-18-5-3-6-19(13-18)28-25-20-14-22-23(15-21(20)26-17-27-25)33-16-24(31)30(22)8-4-7-29-9-11-32-12-10-29/h1,3,5-6,13-15,17H,4,7-12,16H2,(H,26,27,28)
InChIKeyBWQQOASTOBPYOA-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.80
Rot. Bonds6

About 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one

4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one (PubChem CID 122417788) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
PubChem CID122417788
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIInChI=1S/C25H25N5O3/c1-2-18-5-3-6-19(13-18)28-25-20-14-22-23(15-21(20)26-17-27-25)33-16-24(31)30(22)8-4-7-29-9-11-32-12-10-29/h1,3,5-6,13-15,17H,4,7-12,16H2,(H,26,27,28)
InChIKeyBWQQOASTOBPYOA-UHFFFAOYSA-N
XLogP2.80
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The IUPAC name of 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one (CID 122417788) is 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The canonical SMILES for 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one is C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1.
What is the InChIKey of 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The InChIKey is BWQQOASTOBPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-18-5-3-6-19(13-18)28-25-20-14-22-23(15-21(20)26-17-27-25)33-16-24(31)30(22)8-4-7-29-9-11-32-12-10-29/h1,3,5-6,13-15,17H,4,7-12,16H2,(H,26,27,28).
What are the key properties of 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one has a molecular weight of 443.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 122417788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).