6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine

C13H19ClN4 — CID 106811734

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine
SMILESNc1ncnc(N2CCC3CCCCC3C2)c1Cl
InChIInChI=1S/C13H19ClN4/c14-11-12(15)16-8-17-13(11)18-6-5-9-3-1-2-4-10(9)7-18/h8-10H,1-7H2,(H2,15,16,17)
InChIKeyCLBHWDUGLZNNSE-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.73
Rot. Bonds1

About 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine (PubChem CID 106811734) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine
PubChem CID106811734
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine
SMILESNc1ncnc(N2CCC3CCCCC3C2)c1Cl
InChIInChI=1S/C13H19ClN4/c14-11-12(15)16-8-17-13(11)18-6-5-9-3-1-2-4-10(9)7-18/h8-10H,1-7H2,(H2,15,16,17)
InChIKeyCLBHWDUGLZNNSE-UHFFFAOYSA-N
XLogP2.73
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine with MolForge

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Related Compounds

5-chloro-6-(3,4-dimethylpiperidin-1-yl)pyrimidin-4-amine
CID 106812346
5-chloro-6-(3-methoxypiperidin-1-yl)pyrimidin-4-amine
CID 106812000
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
5-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-amine
CID 106812177
5-chloro-6-(2-methylthiomorpholin-4-yl)pyrimidin-4-amine
CID 106812004
5-chloro-6-(4,4-dimethylpiperidin-1-yl)pyrimidin-4-amine
CID 106811990
methyl 1-(6-amino-5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 114049878
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
5-chloro-6-(2-ethylmorpholin-4-yl)pyrimidin-4-amine
CID 106811779
5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine
CID 100650133

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine (CID 106811734) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine is Nc1ncnc(N2CCC3CCCCC3C2)c1Cl.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine?
The InChIKey is CLBHWDUGLZNNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c14-11-12(15)16-8-17-13(11)18-6-5-9-3-1-2-4-10(9)7-18/h8-10H,1-7H2,(H2,15,16,17).
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine has a molecular weight of 266.78 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine is sourced from PubChem (CID 106811734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).