5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C34H21N3O — CID 138612471

About 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 138612471) has the molecular formula C34H21N3O and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 138612471
• Molecular Formula: C34H21N3O
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.17
• IUPAC Name: 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C34H21N3O/c1-3-10-22(11-4-1)27-21-28(36-34(35-27)23-12-5-2-6-13-23)24-18-19-29-26(20-24)25-14-9-17-32-33(25)37(29)30-15-7-8-16-31(30)38-32/h1-21H
• InChIKey: RWJSYSGISYZJGG-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 138612471) is 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is RWJSYSGISYZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3O/c1-3-10-22(11-4-1)27-21-28(36-34(35-27)23-12-5-2-6-13-23)24-18-19-29-26(20-24)25-14-9-17-32-33(25)37(29)30-15-7-8-16-31(30)38-32/h1-21H.

What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 487.56 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylpyrimidin-4-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 138612471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).