12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C23H22N6O2 — CID 122622233

IUPAC12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESc1ccc(C2OCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nn4c32)cc1
InChIInChI=1S/C23H22N6O2/c1-2-4-16(5-3-1)22-21-19(8-11-31-22)26-20-7-6-18(27-29(20)21)17-14-24-23(25-15-17)28-9-12-30-13-10-28/h1-7,14-15,22H,8-13H2
InChIKeyYCSIDXFUMICOAZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.68
Rot. Bonds3

About 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122622233) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122622233
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESc1ccc(C2OCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nn4c32)cc1
InChIInChI=1S/C23H22N6O2/c1-2-4-16(5-3-1)22-21-19(8-11-31-22)26-20-7-6-18(27-29(20)21)17-14-24-23(25-15-17)28-9-12-30-13-10-28/h1-7,14-15,22H,8-13H2
InChIKeyYCSIDXFUMICOAZ-UHFFFAOYSA-N
XLogP2.68
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122622233) is 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is c1ccc(C2OCCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nn4c32)cc1.
What is the InChIKey of 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is YCSIDXFUMICOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-4-16(5-3-1)22-21-19(8-11-31-22)26-20-7-6-18(27-29(20)21)17-14-24-23(25-15-17)28-9-12-30-13-10-28/h1-7,14-15,22H,8-13H2.
What are the key properties of 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 414.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-morpholin-4-ylpyrimidin-5-yl)-3-phenyl-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122622233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).