8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline

C16H14BrN3 — CID 103144222

IUPAC8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline
SMILESCC(C)c1nc(Br)cc(-c2cccc3ccncc23)n1
InChIInChI=1S/C16H14BrN3/c1-10(2)16-19-14(8-15(17)20-16)12-5-3-4-11-6-7-18-9-13(11)12/h3-10H,1-2H3
InChIKeyKKWVRLCHDNDXDG-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.58
Rot. Bonds2

About 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline

8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline (PubChem CID 103144222) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline.

Molecular Properties

Compound Name8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline
PubChem CID103144222
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline
SMILESCC(C)c1nc(Br)cc(-c2cccc3ccncc23)n1
InChIInChI=1S/C16H14BrN3/c1-10(2)16-19-14(8-15(17)20-16)12-5-3-4-11-6-7-18-9-13(11)12/h3-10H,1-2H3
InChIKeyKKWVRLCHDNDXDG-UHFFFAOYSA-N
XLogP4.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-isoquinolin-8-yl-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 103144239
6-isoquinolin-8-yl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 103144328
4-isoquinolin-8-yl-6-methylpyrimidin-2-amine
CID 103144263
8-phenanthren-9-ylisoquinoline
CID 171383107
4-bromo-6-(2-methoxy-3,4-dimethylphenyl)-2-propan-2-ylpyrimidine
CID 103434475
4-bromo-6-(3,4-dihydro-2H-chromen-8-yl)-2-propan-2-ylpyrimidine
CID 114747193
4-isoquinolin-8-yl-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 136770401
1-(3-isoquinolin-8-ylphenyl)-N-methylethanamine
CID 103143946
N-ethyl-6-isoquinolin-8-ylpyrimidin-4-amine
CID 103144332
4-bromo-2-propan-2-yl-6-(3-propylphenyl)pyrimidine
CID 116545990
N-ethyl-4-isoquinolin-8-ylpyrimidin-2-amine
CID 103144236
8-(2-fluoro-4-methylphenyl)isoquinoline
CID 90260610

Frequently Asked Questions

What is the IUPAC name of 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline?
The IUPAC name of 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline (CID 103144222) is 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline.
What is the SMILES notation for 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline?
The canonical SMILES for 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline is CC(C)c1nc(Br)cc(-c2cccc3ccncc23)n1.
What is the InChIKey of 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline?
The InChIKey is KKWVRLCHDNDXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c1-10(2)16-19-14(8-15(17)20-16)12-5-3-4-11-6-7-18-9-13(11)12/h3-10H,1-2H3.
What are the key properties of 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline?
8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline has a molecular weight of 328.21 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-bromo-2-propan-2-ylpyrimidin-4-yl)isoquinoline is sourced from PubChem (CID 103144222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).