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

C13H19ClN4 — CID 112725444

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C13H19ClN4/c14-11-7-12(17-13(15)16-11)18-6-5-9-3-1-2-4-10(9)8-18/h7,9-10H,1-6,8H2,(H2,15,16,17)
InChIKeyLADRCTJHQSDRPC-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.73
Rot. Bonds1

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine (PubChem CID 112725444) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
PubChem CID112725444
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C13H19ClN4/c14-11-7-12(17-13(15)16-11)18-6-5-9-3-1-2-4-10(9)8-18/h7,9-10H,1-6,8H2,(H2,15,16,17)
InChIKeyLADRCTJHQSDRPC-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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine (CID 112725444) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine?
The InChIKey is LADRCTJHQSDRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c14-11-7-12(17-13(15)16-11)18-6-5-9-3-1-2-4-10(9)8-18/h7,9-10H,1-6,8H2,(H2,15,16,17).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-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 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chloropyrimidin-2-amine is sourced from PubChem (CID 112725444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).