6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione

C19H28N3O5+ — CID 3427004

IUPAC6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCC[NH+]3CCOCC3)c(=O)c2cc1OCC
InChIInChI=1S/C19H27N3O5/c1-3-26-16-12-14-15(13-17(16)27-4-2)20-19(24)22(18(14)23)7-5-6-21-8-10-25-11-9-21/h12-13H,3-11H2,1-2H3,(H,20,24)/p+1
InChIKeyPJAZLYMEQHRUOF-UHFFFAOYSA-O
MW378.45 g/mol
LogP-0.21
Rot. Bonds8

About 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione

6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione (PubChem CID 3427004) has the molecular formula C19H28N3O5+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione
PubChem CID3427004
Molecular FormulaC19H28N3O5+
Molecular Weight378.45 g/mol
Exact Mass378.20
IUPAC Name6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CCC[NH+]3CCOCC3)c(=O)c2cc1OCC
InChIInChI=1S/C19H27N3O5/c1-3-26-16-12-14-15(13-17(16)27-4-2)20-19(24)22(18(14)23)7-5-6-21-8-10-25-11-9-21/h12-13H,3-11H2,1-2H3,(H,20,24)/p+1
InChIKeyPJAZLYMEQHRUOF-UHFFFAOYSA-O
XLogP-0.21
TPSA86.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione (CID 3427004) is 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione is CCOc1cc2[nH]c(=O)n(CCC[NH+]3CCOCC3)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione?
The InChIKey is PJAZLYMEQHRUOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O5/c1-3-26-16-12-14-15(13-17(16)27-4-2)20-19(24)22(18(14)23)7-5-6-21-8-10-25-11-9-21/h12-13H,3-11H2,1-2H3,(H,20,24)/p+1.
What are the key properties of 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione?
6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of -0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-(3-morpholin-4-ium-4-ylpropyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3427004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).