6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine

C35H31Br2Cl3FN9 — CID 159510733

IUPAC6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine
SMILESBrc1ccc2c(c1)CN=C2.CC(C)n1ncc2ccc(Br)cc21.Clc1ccnc(Cl)n1.Cn1ncc2ccc(-c3ccnc(Cl)n3)cc21.[2H]CF
InChIInChI=1S/C12H9ClN4.C10H11BrN2.C8H6BrN.C4H2Cl2N2.CH3F/c1-17-11-6-8(2-3-9(11)7-15-17)10-4-5-14-12(13)16-10;1-7(2)13-10-5-9(11)4-3-8(10)6-12-13;9-8-2-1-6-4-10-5-7(6)3-8;5-3-1-2-7-4(6)8-3;1-2/h2-7H,1H3;3-7H,1-2H3;1-4H,5H2;1-2H;1H3/i;;;;1D
InChIKeyMAOKUXGQPUNXDF-KBJZJHATSA-N
MW863.87 g/mol
LogP10.81
Rot. Bonds2

About 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine

6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine (PubChem CID 159510733) has the molecular formula C35H31Br2Cl3FN9 and a molecular weight of 863.87 g/mol. Its IUPAC name is 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine.

Molecular Properties

Compound Name6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine
PubChem CID159510733
Molecular FormulaC35H31Br2Cl3FN9
Molecular Weight863.87 g/mol
Exact Mass860.02
IUPAC Name6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine
SMILESBrc1ccc2c(c1)CN=C2.CC(C)n1ncc2ccc(Br)cc21.Clc1ccnc(Cl)n1.Cn1ncc2ccc(-c3ccnc(Cl)n3)cc21.[2H]CF
InChIInChI=1S/C12H9ClN4.C10H11BrN2.C8H6BrN.C4H2Cl2N2.CH3F/c1-17-11-6-8(2-3-9(11)7-15-17)10-4-5-14-12(13)16-10;1-7(2)13-10-5-9(11)4-3-8(10)6-12-13;9-8-2-1-6-4-10-5-7(6)3-8;5-3-1-2-7-4(6)8-3;1-2/h2-7H,1H3;3-7H,1-2H3;1-4H,5H2;1-2H;1H3/i;;;;1D
InChIKeyMAOKUXGQPUNXDF-KBJZJHATSA-N
XLogP10.81
TPSA99.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine?
The IUPAC name of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine (CID 159510733) is 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine.
What is the SMILES notation for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine?
The canonical SMILES for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine is Brc1ccc2c(c1)CN=C2.CC(C)n1ncc2ccc(Br)cc21.Clc1ccnc(Cl)n1.Cn1ncc2ccc(-c3ccnc(Cl)n3)cc21.[2H]CF.
What is the InChIKey of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine?
The InChIKey is MAOKUXGQPUNXDF-KBJZJHATSA-N. The full InChI is InChI=1S/C12H9ClN4.C10H11BrN2.C8H6BrN.C4H2Cl2N2.CH3F/c1-17-11-6-8(2-3-9(11)7-15-17)10-4-5-14-12(13)16-10;1-7(2)13-10-5-9(11)4-3-8(10)6-12-13;9-8-2-1-6-4-10-5-7(6)3-8;5-3-1-2-7-4(6)8-3;1-2/h2-7H,1H3;3-7H,1-2H3;1-4H,5H2;1-2H;1H3/i;;;;1D.
What are the key properties of 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine?
6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine has a molecular weight of 863.87 g/mol, XLogP of 10.81, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-isoindole;6-bromo-1-propan-2-ylindazole;6-(2-chloropyrimidin-4-yl)-1-methylindazole;deuterio(fluoro)methane;2,4-dichloropyrimidine is sourced from PubChem (CID 159510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).