5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)

C86H117BrN20 — CID 158987752

IUPAC5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)
SMILESBrc1cnc(-c2ncccn2)nc1.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1NCc2ccccc21.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1
InChIInChI=1S/3C17H15N5.C9H11N.C8H5BrN4.8C2H6.2CH4/c3*1-12-15-6-3-2-5-13(15)11-22(12)14-9-20-17(21-10-14)16-18-7-4-8-19-16;1-7-9-5-3-2-4-8(9)6-10-7;9-6-4-12-8(13-5-6)7-10-2-1-3-11-7;8*1-2;;/h3*2-10,12H,11H2,1H3;2-5,7,10H,6H2,1H3;1-5H;8*1-2H3;2*1H4
InChIKeyJPTXZPHTMGZSOS-UHFFFAOYSA-N
MW1510.93 g/mol
LogP22.07
Rot. Bonds7

About 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)

5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) (PubChem CID 158987752) has the molecular formula C86H117BrN20 and a molecular weight of 1510.93 g/mol. Its IUPAC name is 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole).

Molecular Properties

Compound Name5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)
PubChem CID158987752
Molecular FormulaC86H117BrN20
Molecular Weight1510.93 g/mol
Exact Mass1508.90
IUPAC Name5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)
SMILESBrc1cnc(-c2ncccn2)nc1.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1NCc2ccccc21.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1
InChIInChI=1S/3C17H15N5.C9H11N.C8H5BrN4.8C2H6.2CH4/c3*1-12-15-6-3-2-5-13(15)11-22(12)14-9-20-17(21-10-14)16-18-7-4-8-19-16;1-7-9-5-3-2-4-8(9)6-10-7;9-6-4-12-8(13-5-6)7-10-2-1-3-11-7;8*1-2;;/h3*2-10,12H,11H2,1H3;2-5,7,10H,6H2,1H3;1-5H;8*1-2H3;2*1H4
InChIKeyJPTXZPHTMGZSOS-UHFFFAOYSA-N
XLogP22.07
TPSA227.99 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.93
LogP ≤ 522.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)?
The IUPAC name of 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) (CID 158987752) is 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole).
What is the SMILES notation for 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)?
The canonical SMILES for 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) is Brc1cnc(-c2ncccn2)nc1.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC1NCc2ccccc21.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.CC1c2ccccc2CN1c1cnc(-c2ncccn2)nc1.
What is the InChIKey of 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)?
The InChIKey is JPTXZPHTMGZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H15N5.C9H11N.C8H5BrN4.8C2H6.2CH4/c3*1-12-15-6-3-2-5-13(15)11-22(12)14-9-20-17(21-10-14)16-18-7-4-8-19-16;1-7-9-5-3-2-4-8(9)6-10-7;9-6-4-12-8(13-5-6)7-10-2-1-3-11-7;8*1-2;;/h3*2-10,12H,11H2,1H3;2-5,7,10H,6H2,1H3;1-5H;8*1-2H3;2*1H4.
What are the key properties of 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole)?
5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) has a molecular weight of 1510.93 g/mol, XLogP of 22.07, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyrimidin-2-ylpyrimidine;ethane;methane;1-methyl-2,3-dihydro-1H-isoindole;tris(1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-1,3-dihydroisoindole) is sourced from PubChem (CID 158987752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).