2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane

C31H29N3 — CID 170152624

IUPAC2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(N4C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C31H29N3/c1-3-7-23(8-4-1)29-20-30(24-9-5-2-6-10-24)33-31(32-29)25-11-13-26(14-12-25)34-27-16-21-15-22(18-27)19-28(34)17-21/h1-14,20-22,27-28H,15-19H2
InChIKeyARZSOUCNPFQEPP-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.24
Rot. Bonds4

About 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane

2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane (PubChem CID 170152624) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane
PubChem CID170152624
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(N4C5CC6CC(C5)CC4C6)cc3)n2)cc1
InChIInChI=1S/C31H29N3/c1-3-7-23(8-4-1)29-20-30(24-9-5-2-6-10-24)33-31(32-29)25-11-13-26(14-12-25)34-27-16-21-15-22(18-27)19-28(34)17-21/h1-14,20-22,27-28H,15-19H2
InChIKeyARZSOUCNPFQEPP-UHFFFAOYSA-N
XLogP7.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 170152630
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-azatricyclo[3.3.1.13,7]decane
CID 170152704
9-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-adamantyl]phenyl]carbazole
CID 155332262
3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-9-[4-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 170152600
[3-[4-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)carbazol-9-yl]-6-phenylpyrimidin-2-yl]phenyl]-triphenylsilane
CID 174105132
(1R,2R,6R,7R)-4-[4-[6-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717783
(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99662502
4,6-bis[4-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]-2-(4-phenylphenyl)pyrimidine
CID 176633206
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
9-[4-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]-3-phenylcarbazole
CID 170152580
4-[2-(4-aminophenyl)-6-phenylpyrimidin-4-yl]aniline
CID 630837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane (CID 170152624) is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(N4C5CC6CC(C5)CC4C6)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane?
The InChIKey is ARZSOUCNPFQEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-3-7-23(8-4-1)29-20-30(24-9-5-2-6-10-24)33-31(32-29)25-11-13-26(14-12-25)34-27-16-21-15-22(18-27)19-28(34)17-21/h1-14,20-22,27-28H,15-19H2.
What are the key properties of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane?
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane has a molecular weight of 443.59 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 170152624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).