2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H24N4O — CID 81102869

IUPAC2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N)nc(CN2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C15H24N4O/c1-11-8-13(16)18-14(17-11)10-19-7-6-15(20)5-3-2-4-12(15)9-19/h8,12,20H,2-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyAVGYGTPYDLSUTH-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.49
Rot. Bonds2

About 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81102869) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81102869
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N)nc(CN2CCC3(O)CCCCC3C2)n1
InChIInChI=1S/C15H24N4O/c1-11-8-13(16)18-14(17-11)10-19-7-6-15(20)5-3-2-4-12(15)9-19/h8,12,20H,2-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyAVGYGTPYDLSUTH-UHFFFAOYSA-N
XLogP1.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81102869) is 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1cc(N)nc(CN2CCC3(O)CCCCC3C2)n1.
What is the InChIKey of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is AVGYGTPYDLSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-11-8-13(16)18-14(17-11)10-19-7-6-15(20)5-3-2-4-12(15)9-19/h8,12,20H,2-7,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 276.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81102869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).