6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

C22H20N6O — CID 11176580

IUPAC6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESc1ccc(-c2nnc3c4c(c(OCc5ccncn5)nn23)C2CCC4CC2)cc1
InChIInChI=1S/C22H20N6O/c1-2-4-16(5-3-1)20-25-26-21-18-14-6-8-15(9-7-14)19(18)22(27-28(20)21)29-12-17-10-11-23-13-24-17/h1-5,10-11,13-15H,6-9,12H2
InChIKeyDXPCEAZKJSYFJM-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.92
Rot. Bonds4

About 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (PubChem CID 11176580) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.

Molecular Properties

Compound Name6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
PubChem CID11176580
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESc1ccc(-c2nnc3c4c(c(OCc5ccncn5)nn23)C2CCC4CC2)cc1
InChIInChI=1S/C22H20N6O/c1-2-4-16(5-3-1)20-25-26-21-18-14-6-8-15(9-7-14)19(18)22(27-28(20)21)29-12-17-10-11-23-13-24-17/h1-5,10-11,13-15H,6-9,12H2
InChIKeyDXPCEAZKJSYFJM-UHFFFAOYSA-N
XLogP3.92
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The IUPAC name of 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (CID 11176580) is 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.
What is the SMILES notation for 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The canonical SMILES for 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is c1ccc(-c2nnc3c4c(c(OCc5ccncn5)nn23)C2CCC4CC2)cc1.
What is the InChIKey of 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The InChIKey is DXPCEAZKJSYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-2-4-16(5-3-1)20-25-26-21-18-14-6-8-15(9-7-14)19(18)22(27-28(20)21)29-12-17-10-11-23-13-24-17/h1-5,10-11,13-15H,6-9,12H2.
What are the key properties of 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene has a molecular weight of 384.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is sourced from PubChem (CID 11176580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).