6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine

C25H20Br2ClN7 — CID 157420110

IUPAC6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine
SMILESBrc1ccc2c(c1)CN=C2.Cc1ccnc(-n2ncc3ccc(Br)cc32)n1.Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9BrN4.C8H6BrN.C5H5ClN2/c1-8-4-5-14-12(16-8)17-11-6-10(13)3-2-9(11)7-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-4-2-3-7-5(6)8-4/h2-7H,1H3;1-4H,5H2;2-3H,1H3
InChIKeyBPHPACOXEJXARM-UHFFFAOYSA-N
MW613.75 g/mol
LogP6.71
Rot. Bonds1

About 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine

6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine (PubChem CID 157420110) has the molecular formula C25H20Br2ClN7 and a molecular weight of 613.75 g/mol. Its IUPAC name is 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine.

Molecular Properties

Compound Name6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine
PubChem CID157420110
Molecular FormulaC25H20Br2ClN7
Molecular Weight613.75 g/mol
Exact Mass610.98
IUPAC Name6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine
SMILESBrc1ccc2c(c1)CN=C2.Cc1ccnc(-n2ncc3ccc(Br)cc32)n1.Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9BrN4.C8H6BrN.C5H5ClN2/c1-8-4-5-14-12(16-8)17-11-6-10(13)3-2-9(11)7-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-4-2-3-7-5(6)8-4/h2-7H,1H3;1-4H,5H2;2-3H,1H3
InChIKeyBPHPACOXEJXARM-UHFFFAOYSA-N
XLogP6.71
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 34
CID 6539376
2-N-(3-bromophenyl)-4-N-(2,3-dimethylindazol-6-yl)-4-N-methylpyrimidine-2,4-diamine
CID 54673094
{5-[3-(3-Bromo-phenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylethynyl]-pyridin-2-yl}-dimethyl-amine
CID 10342811
4-(4-Bromophenyl)-1,3-diphenylpyrazolo[3,4-b]pyridine
CID 17308069
1-[4-(8-Bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
CID 57377875
5-bromo-N,N-dimethyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 164613779
3,8-Dibromopyrimido[1,2-b]indazole
CID 162655033
4-Bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593608
5-Bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593629
2-Bromo-9-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]carbazole
CID 172444616
8-Bromo-3-(3,3-dimethylindol-2-yl)pyrimido[1,2-b]indazole
CID 172445697
8-Bromo-3-(3,3-dimethylbenzo[g]indol-2-yl)pyrimido[1,2-b]indazole
CID 172446151

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine?
The IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine (CID 157420110) is 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine.
What is the SMILES notation for 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine?
The canonical SMILES for 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine is Brc1ccc2c(c1)CN=C2.Cc1ccnc(-n2ncc3ccc(Br)cc32)n1.Cc1ccnc(Cl)n1.
What is the InChIKey of 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine?
The InChIKey is BPHPACOXEJXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4.C8H6BrN.C5H5ClN2/c1-8-4-5-14-12(16-8)17-11-6-10(13)3-2-9(11)7-15-17;9-8-2-1-6-4-10-5-7(6)3-8;1-4-2-3-7-5(6)8-4/h2-7H,1H3;1-4H,5H2;2-3H,1H3.
What are the key properties of 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine?
6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine has a molecular weight of 613.75 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine is sourced from PubChem (CID 157420110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).