2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

C16H18ClN3 — CID 63736280

IUPAC2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1c(Cl)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C16H18ClN3/c1-11(2)14-15(17)18-10-19-16(14)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNAEZWWJRUISFBI-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.82
Rot. Bonds2

About 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 63736280) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID63736280
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1c(Cl)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C16H18ClN3/c1-11(2)14-15(17)18-10-19-16(14)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNAEZWWJRUISFBI-UHFFFAOYSA-N
XLogP3.82
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-propan-2-yl-6-pyrrolidin-1-ylpyrimidine
CID 63736116
4-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-5-amine
CID 63155391
1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 55231242
4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde
CID 66367551
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,5-dimethylpyrimidin-4-amine
CID 80767214
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]hydrazine
CID 80928300
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486536
1-[1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 55230088
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 80979070
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 133407195

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (CID 63736280) is 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is CC(C)c1c(Cl)ncnc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is NAEZWWJRUISFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(2)14-15(17)18-10-19-16(14)20-8-7-12-5-3-4-6-13(12)9-20/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.79 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 63736280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).