17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C22H31N5O3 — CID 110069725

IUPAC17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cnc(NC)nc1)C2
InChIInChI=1S/C22H31N5O3/c1-3-29-19-9-7-8-18-15-27(14-17-12-25-22(23-2)26-13-17)16-20(28)24-10-5-4-6-11-30-21(18)19/h7-9,12-13H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyDTSREDWLIAEVDG-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.60
Rot. Bonds5

About 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110069725) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

Compound Name17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
PubChem CID110069725
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESCCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cnc(NC)nc1)C2
InChIInChI=1S/C22H31N5O3/c1-3-29-19-9-7-8-18-15-27(14-17-12-25-22(23-2)26-13-17)16-20(28)24-10-5-4-6-11-30-21(18)19/h7-9,12-13H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyDTSREDWLIAEVDG-UHFFFAOYSA-N
XLogP2.60
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The IUPAC name of 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110069725) is 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.
What is the SMILES notation for 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The canonical SMILES for 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CCOc1cccc2c1OCCCCCNC(=O)CN(Cc1cnc(NC)nc1)C2.
What is the InChIKey of 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The InChIKey is DTSREDWLIAEVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-29-19-9-7-8-18-15-27(14-17-12-25-22(23-2)26-13-17)16-20(28)24-10-5-4-6-11-30-21(18)19/h7-9,12-13H,3-6,10-11,14-16H2,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 413.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethoxy-11-[[2-(methylamino)pyrimidin-5-yl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110069725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).