ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one

C17H21N3O3 — CID 156729078

IUPACethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC.O=c1cc(-c2cnc(N3CCOCC3)nc2)cccc1O
InChIInChI=1S/C15H15N3O3.C2H6/c19-13-3-1-2-11(8-14(13)20)12-9-16-15(17-10-12)18-4-6-21-7-5-18;1-2/h1-3,8-10H,4-7H2,(H,19,20);1-2H3
InChIKeyJZKHLENBDFOSIJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.07
Rot. Bonds2

About ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one

ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 156729078) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Nameethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID156729078
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC.O=c1cc(-c2cnc(N3CCOCC3)nc2)cccc1O
InChIInChI=1S/C15H15N3O3.C2H6/c19-13-3-1-2-11(8-14(13)20)12-9-16-15(17-10-12)18-4-6-21-7-5-18;1-2/h1-3,8-10H,4-7H2,(H,19,20);1-2H3
InChIKeyJZKHLENBDFOSIJ-UHFFFAOYSA-N
XLogP2.07
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(4-morpholin-4-ylphenyl)phenol
CID 46887508
1-[3-(6-morpholin-4-yl-1,2,4,5-tetrazin-3-yl)phenyl]ethanone
CID 16679907
6-(cyclopropen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one (CID 156729078) is ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one is CC.O=c1cc(-c2cnc(N3CCOCC3)nc2)cccc1O.
What is the InChIKey of ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is JZKHLENBDFOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3.C2H6/c19-13-3-1-2-11(8-14(13)20)12-9-16-15(17-10-12)18-4-6-21-7-5-18;1-2/h1-3,8-10H,4-7H2,(H,19,20);1-2H3.
What are the key properties of ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one?
ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 315.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 156729078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).