2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C13H19ClN4O — CID 81115050

IUPAC2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1nc(Cl)cc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C13H19ClN4O/c14-10-7-11(17-12(15)16-10)18-6-5-13(19)4-2-1-3-9(13)8-18/h7,9,19H,1-6,8H2,(H2,15,16,17)
InChIKeyICGVKPOPYMQFIQ-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.84
Rot. Bonds1

About 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115050) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115050
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNc1nc(Cl)cc(N2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C13H19ClN4O/c14-10-7-11(17-12(15)16-10)18-6-5-13(19)4-2-1-3-9(13)8-18/h7,9,19H,1-6,8H2,(H2,15,16,17)
InChIKeyICGVKPOPYMQFIQ-UHFFFAOYSA-N
XLogP1.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108646
2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103888983
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
CID 112725444
1-(2-amino-6-chloropyrimidin-4-yl)piperidin-3-ol
CID 47151307
1-(2-amino-6-chloropyrimidin-4-yl)pyrrolidin-3-ol
CID 72687128
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-methylpyridine-4-carboximidamide
CID 114769124
4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-amine
CID 31537614
4-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-6-chloropyrimidin-2-amine
CID 124784815
(3R)-1-(2-amino-6-chloropyrimidin-4-yl)piperidine-3-carboxylic acid
CID 94830339
4-chloro-6-(3-methylsulfanylazepan-1-yl)pyrimidin-2-amine
CID 133395200
2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097650

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115050) is 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Nc1nc(Cl)cc(N2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is ICGVKPOPYMQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c14-10-7-11(17-12(15)16-10)18-6-5-13(19)4-2-1-3-9(13)8-18/h7,9,19H,1-6,8H2,(H2,15,16,17).
What are the key properties of 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 282.77 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).