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

C24H27N5O4 — CID 122417740

IUPAC4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESCOc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIInChI=1S/C24H27N5O4/c1-31-18-5-2-4-17(12-18)27-24-19-13-21-22(14-20(19)25-16-26-24)33-15-23(30)29(21)7-3-6-28-8-10-32-11-9-28/h2,4-5,12-14,16H,3,6-11,15H2,1H3,(H,25,26,27)
InChIKeyWOHFHMIOTRFMRH-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.83
Rot. Bonds7

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

4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one (PubChem CID 122417740) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
PubChem CID122417740
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one
SMILESCOc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1
InChIInChI=1S/C24H27N5O4/c1-31-18-5-2-4-17(12-18)27-24-19-13-21-22(14-20(19)25-16-26-24)33-15-23(30)29(21)7-3-6-28-8-10-32-11-9-28/h2,4-5,12-14,16H,3,6-11,15H2,1H3,(H,25,26,27)
InChIKeyWOHFHMIOTRFMRH-UHFFFAOYSA-N
XLogP2.83
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The IUPAC name of 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one (CID 122417740) is 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The canonical SMILES for 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one is COc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1.
What is the InChIKey of 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
The InChIKey is WOHFHMIOTRFMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-31-18-5-2-4-17(12-18)27-24-19-13-21-22(14-20(19)25-16-26-24)33-15-23(30)29(21)7-3-6-28-8-10-32-11-9-28/h2,4-5,12-14,16H,3,6-11,15H2,1H3,(H,25,26,27).
What are the key properties of 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one?
4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one has a molecular weight of 449.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-6-(3-morpholin-4-ylpropyl)pyrimido[5,4-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 122417740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).