5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline

C13H10Br2ClN3 — CID 133476149

IUPAC5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(Br)c2c1CN(c1ncc(Br)cn1)CC2
InChIInChI=1S/C13H10Br2ClN3/c14-8-5-17-13(18-6-8)19-4-3-9-10(7-19)12(16)2-1-11(9)15/h1-2,5-6H,3-4,7H2
InChIKeyPISUSGRXPRZXBF-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.22
Rot. Bonds1

About 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline

5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline (PubChem CID 133476149) has the molecular formula C13H10Br2ClN3 and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline
PubChem CID133476149
Molecular FormulaC13H10Br2ClN3
Molecular Weight403.51 g/mol
Exact Mass400.89
IUPAC Name5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc(Br)c2c1CN(c1ncc(Br)cn1)CC2
InChIInChI=1S/C13H10Br2ClN3/c14-8-5-17-13(18-6-8)19-4-3-9-10(7-19)12(16)2-1-11(9)15/h1-2,5-6H,3-4,7H2
InChIKeyPISUSGRXPRZXBF-UHFFFAOYSA-N
XLogP4.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,N-dimethyl-7-pyrimidin-2-yl-6,8-dihydro-5H-2,7-naphthyridin-1-amine
CID 138009070
5-bromo-8-chloro-2-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 133476198
7-(5-bromopyrimidin-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 166214189
1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
CID 136531828
1-[5-(4-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-one
CID 116976898
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
5-(5-bromopyrimidin-2-yl)-5-azaspiro[2.4]heptane
CID 131000915
5-bromo-2-piperazin-1-ylpyrimidine;ethane
CID 143817069
3-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 165432773
1-(5-bromopyrimidin-2-yl)azetidin-3-amine
CID 63873842
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
CID 39660614
5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 171999847

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline (CID 133476149) is 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline is Clc1ccc(Br)c2c1CN(c1ncc(Br)cn1)CC2.
What is the InChIKey of 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline?
The InChIKey is PISUSGRXPRZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClN3/c14-8-5-17-13(18-6-8)19-4-3-9-10(7-19)12(16)2-1-11(9)15/h1-2,5-6H,3-4,7H2.
What are the key properties of 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline?
5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline has a molecular weight of 403.51 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromopyrimidin-2-yl)-8-chloro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133476149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).