(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C14H18N6O3 — CID 118790241

IUPAC(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cc(OC)nc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1
InChIInChI=1S/C14H18N6O3/c1-21-12-5-13(22-2)17-14(16-12)19-4-3-10-11(7-19)23-8-9-6-15-18-20(9)10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyZONPFARPPKCJPJ-QWRGUYRKSA-N
MW318.34 g/mol
LogP0.44
Rot. Bonds3

About (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118790241) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118790241
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cc(OC)nc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1
InChIInChI=1S/C14H18N6O3/c1-21-12-5-13(22-2)17-14(16-12)19-4-3-10-11(7-19)23-8-9-6-15-18-20(9)10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyZONPFARPPKCJPJ-QWRGUYRKSA-N
XLogP0.44
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118790241) is (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is COc1cc(OC)nc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1.
What is the InChIKey of (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is ZONPFARPPKCJPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-21-12-5-13(22-2)17-14(16-12)19-4-3-10-11(7-19)23-8-9-6-15-18-20(9)10/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 318.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118790241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).