(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C15H23N3O2 — CID 134707087

IUPAC(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCOc1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C15H23N3O2/c1-18(9-10-7-16-15(20-2)17-8-10)13-3-11-5-14(19)6-12(11)4-13/h7-8,11-14,19H,3-6,9H2,1-2H3/t11-,12+,13?,14?
InChIKeyTZVMRFUJVMINFL-VTXSZYRJSA-N
MW277.37 g/mol
LogP1.47
Rot. Bonds4

About (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134707087) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134707087
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCOc1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C15H23N3O2/c1-18(9-10-7-16-15(20-2)17-8-10)13-3-11-5-14(19)6-12(11)4-13/h7-8,11-14,19H,3-6,9H2,1-2H3/t11-,12+,13?,14?
InChIKeyTZVMRFUJVMINFL-VTXSZYRJSA-N
XLogP1.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134707087) is (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is COc1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is TZVMRFUJVMINFL-VTXSZYRJSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-18(9-10-7-16-15(20-2)17-8-10)13-3-11-5-14(19)6-12(11)4-13/h7-8,11-14,19H,3-6,9H2,1-2H3/t11-,12+,13?,14?.
What are the key properties of (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 277.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-methoxypyrimidin-5-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134707087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).