(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C15H24N4O — CID 135087887

IUPAC(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)nc(N)n3)C[C@@H]21
InChIInChI=1S/C15H24N4O/c1-3-15(20)6-4-5-11-8-19(9-12(11)15)13-7-10(2)17-14(16)18-13/h7,11-12,20H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1
InChIKeyWFLKCVBQUYEITL-TYNCELHUSA-N
MW276.38 g/mol
LogP1.74
Rot. Bonds2

About (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135087887) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135087887
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)nc(N)n3)C[C@@H]21
InChIInChI=1S/C15H24N4O/c1-3-15(20)6-4-5-11-8-19(9-12(11)15)13-7-10(2)17-14(16)18-13/h7,11-12,20H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1
InChIKeyWFLKCVBQUYEITL-TYNCELHUSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135087887) is (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C)nc(N)n3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is WFLKCVBQUYEITL-TYNCELHUSA-N. The full InChI is InChI=1S/C15H24N4O/c1-3-15(20)6-4-5-11-8-19(9-12(11)15)13-7-10(2)17-14(16)18-13/h7,11-12,20H,3-6,8-9H2,1-2H3,(H2,16,17,18)/t11-,12+,15-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 276.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135087887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).