2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H20ClN5O — CID 81109320

IUPAC2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCNc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C13H20ClN5O/c1-15-11-16-10(14)17-12(18-11)19-7-6-13(20)5-3-2-4-9(13)8-19/h9,20H,2-8H2,1H3,(H,15,16,17,18)
InChIKeyRTXBSQNHMRKREZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.70
Rot. Bonds2

About 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81109320) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81109320
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCNc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C13H20ClN5O/c1-15-11-16-10(14)17-12(18-11)19-7-6-13(20)5-3-2-4-9(13)8-19/h9,20H,2-8H2,1H3,(H,15,16,17,18)
InChIKeyRTXBSQNHMRKREZ-UHFFFAOYSA-N
XLogP1.70
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108657
1-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-4-methylpiperidin-4-ol
CID 81107824
4-(8-azaspiro[4.5]decan-8-yl)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 80831513
2-(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108983
4-chloro-6-[4-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-methyl-1,3,5-triazin-2-amine
CID 20647596
2-[6-(methylamino)pyrimidin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108540
2-[4-(dimethylamino)-6-propan-2-yl-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 133420780
2-(3-methylpyrazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 83064795
4-chloro-6-(2-ethylazepan-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 104693064
2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115050
4-chloro-6-(2-ethylpyrrolidin-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 80797655
2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108646

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81109320) is 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CNc1nc(Cl)nc(N2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is RTXBSQNHMRKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-15-11-16-10(14)17-12(18-11)19-7-6-13(20)5-3-2-4-9(13)8-19/h9,20H,2-8H2,1H3,(H,15,16,17,18).
What are the key properties of 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 297.79 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81109320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).