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

C14H22N4O — CID 72925787

IUPAC(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc(N)n1
InChIInChI=1S/C14H22N4O/c1-10-8-12(17-13(15)16-10)18-7-6-14(19)5-3-2-4-11(14)9-18/h8,11,19H,2-7,9H2,1H3,(H2,15,16,17)/t11-,14-/m0/s1
InChIKeySKYHBGLORQDNCN-FZMZJTMJSA-N
MW262.36 g/mol
LogP1.50
Rot. Bonds1

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

(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 72925787) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID72925787
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc(N)n1
InChIInChI=1S/C14H22N4O/c1-10-8-12(17-13(15)16-10)18-7-6-14(19)5-3-2-4-11(14)9-18/h8,11,19H,2-7,9H2,1H3,(H2,15,16,17)/t11-,14-/m0/s1
InChIKeySKYHBGLORQDNCN-FZMZJTMJSA-N
XLogP1.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 72925787) is (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1cc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc(N)n1.
What is the InChIKey of (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is SKYHBGLORQDNCN-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10-8-12(17-13(15)16-10)18-7-6-14(19)5-3-2-4-11(14)9-18/h8,11,19H,2-7,9H2,1H3,(H2,15,16,17)/t11-,14-/m0/s1.
What are the key properties of (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 262.36 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(2-amino-6-methylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 72925787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).