8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C22H13N5O — CID 144848550

IUPAC8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc(-c2nccc(-n3c4cncnc4c4c5ccccc5oc43)n2)cc1
InChIInChI=1S/C22H13N5O/c1-2-6-14(7-3-1)21-24-11-10-18(26-21)27-16-12-23-13-25-20(16)19-15-8-4-5-9-17(15)28-22(19)27/h1-13H
InChIKeyMIUJLENAMCHXPT-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.78
Rot. Bonds2

About 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 144848550) has the molecular formula C22H13N5O and a molecular weight of 363.38 g/mol. Its IUPAC name is 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID144848550
Molecular FormulaC22H13N5O
Molecular Weight363.38 g/mol
Exact Mass363.11
IUPAC Name8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc(-c2nccc(-n3c4cncnc4c4c5ccccc5oc43)n2)cc1
InChIInChI=1S/C22H13N5O/c1-2-6-14(7-3-1)21-24-11-10-18(26-21)27-16-12-23-13-25-20(16)19-15-8-4-5-9-17(15)28-22(19)27/h1-13H
InChIKeyMIUJLENAMCHXPT-UHFFFAOYSA-N
XLogP4.78
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene with MolForge

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Related Compounds

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139525045
8-[4-(10-oxa-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]-10-oxa-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848479
8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-10-oxa-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 118104763
6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole
CID 118488614
8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-10-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848562
8-(4-phenylpyrimidin-2-yl)-10-oxa-6,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848539
6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-h]quinazoline
CID 152892614
20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-16,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 139525034
17-phenyl-9-(2-phenylpyrimidin-4-yl)-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
CID 90223450
5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
CID 144868938
10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-8-oxa-5,10,13-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
CID 144848463
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),5,11,13,15-hexaene
CID 118104823

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 144848550) is 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1ccc(-c2nccc(-n3c4cncnc4c4c5ccccc5oc43)n2)cc1.
What is the InChIKey of 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is MIUJLENAMCHXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O/c1-2-6-14(7-3-1)21-24-11-10-18(26-21)27-16-12-23-13-25-20(16)19-15-8-4-5-9-17(15)28-22(19)27/h1-13H.
What are the key properties of 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 363.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylpyrimidin-4-yl)-10-oxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 144848550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).