N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole

C115H109BrClF3N18OS2 — CID 159717170

About N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole

N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 159717170) has the molecular formula C115H109BrClF3N18OS2 and a molecular weight of 1995.75 g/mol. Its IUPAC name is N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
• PubChem CID: 159717170
• Molecular Formula: C115H109BrClF3N18OS2
• Molecular Weight: 1995.75 g/mol
• Exact Mass: 1992.73
• IUPAC Name: N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole
• SMILES: CC1=NN=C(C2=CCCC=C2)C1.CC1CCC(c2ccccc2)CC1.Cc1cc2ccccc2c(Nc2cc3ccccc3c(Br)n2)n1.Cc1ccc2ccccc2n1.Cc1ccc2nonc2c1.Cc1ccc2nsnc2c1.Cc1cccc2cccnc12.Cc1cccc2ncccc12.Cc1cnc2ccccc2c1.Cc1ncc(Cl)cn1.Cc1nccc2ccccc12.Cc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C19H14BrN3.C13H18.C10H12N2.5C10H9N.C7H6N2O.C7H6N2S.C5H5ClN2.C4H3F3N2S/c1-12-10-13-6-3-5-9-16(13)19(21-12)23-17-11-14-7-2-4-8-15(14)18(20)22-17;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-8-7-10(12-11-8)9-5-3-2-4-6-9;1-8-4-2-6-10-9(8)5-3-7-11-10;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-10-5-3-2-4-9(10)6-7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;2*1-5-2-3-6-7(4-5)9-10-8-6;1-4-7-2-5(6)3-8-4;1-2-8-9-3(10-2)4(5,6)7/h2-11H,1H3,(H,21,22,23);2-6,11,13H,7-10H2,1H3;3,5-6H,2,4,7H2,1H3;5*2-7H,1H3;2*2-4H,1H3;2-3H,1H3;1H3
• InChIKey: MZOSDMYKKVBPSH-UHFFFAOYSA-N
• XLogP: 31.61
• TPSA: 243.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.75
LogP ≤ 5	31.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?

The IUPAC name of N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 159717170) is N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole.

What is the SMILES notation for N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?

The canonical SMILES for N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1=NN=C(C2=CCCC=C2)C1.CC1CCC(c2ccccc2)CC1.Cc1cc2ccccc2c(Nc2cc3ccccc3c(Br)n2)n1.Cc1ccc2ccccc2n1.Cc1ccc2nonc2c1.Cc1ccc2nsnc2c1.Cc1cccc2cccnc12.Cc1cccc2ncccc12.Cc1cnc2ccccc2c1.Cc1ncc(Cl)cn1.Cc1nccc2ccccc12.Cc1nnc(C(F)(F)F)s1.

What is the InChIKey of N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?

The InChIKey is MZOSDMYKKVBPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3.C13H18.C10H12N2.5C10H9N.C7H6N2O.C7H6N2S.C5H5ClN2.C4H3F3N2S/c1-12-10-13-6-3-5-9-16(13)19(21-12)23-17-11-14-7-2-4-8-15(14)18(20)22-17;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-8-7-10(12-11-8)9-5-3-2-4-6-9;1-8-4-2-6-10-9(8)5-3-7-11-10;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-10-5-3-2-4-9(10)6-7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;2*1-5-2-3-6-7(4-5)9-10-8-6;1-4-7-2-5(6)3-8-4;1-2-8-9-3(10-2)4(5,6)7/h2-11H,1H3,(H,21,22,23);2-6,11,13H,7-10H2,1H3;3,5-6H,2,4,7H2,1H3;5*2-7H,1H3;2*2-4H,1H3;2-3H,1H3;1H3.

What are the key properties of N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole?

N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 1995.75 g/mol, XLogP of 31.61, 4 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bromoisoquinolin-3-yl)-3-methylisoquinolin-1-amine;5-chloro-2-methylpyrimidine;3-cyclohexa-1,5-dien-1-yl-5-methyl-4H-pyrazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-2,1,3-benzoxadiazole;(4-methylcyclohexyl)benzene;1-methylisoquinoline;2-methylquinoline;3-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 159717170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).