(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol

C15H23N3O2 — CID 72891186

IUPAC(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESCCc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)ncc1C
InChIInChI=1S/C15H23N3O2/c1-3-11-10(2)9-16-14(17-11)18-6-4-15(5-7-18)12(19)8-13(15)20/h9,12-13,19-20H,3-8H2,1-2H3/t12-,13+
InChIKeyZLJHGMPUZKCCCW-BETUJISGSA-N
MW277.37 g/mol
LogP1.06
Rot. Bonds2

About (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72891186) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72891186
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESCCc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)ncc1C
InChIInChI=1S/C15H23N3O2/c1-3-11-10(2)9-16-14(17-11)18-6-4-15(5-7-18)12(19)8-13(15)20/h9,12-13,19-20H,3-8H2,1-2H3/t12-,13+
InChIKeyZLJHGMPUZKCCCW-BETUJISGSA-N
XLogP1.06
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol (CID 72891186) is (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol is CCc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)ncc1C.
What is the InChIKey of (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is ZLJHGMPUZKCCCW-BETUJISGSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-11-10(2)9-16-14(17-11)18-6-4-15(5-7-18)12(19)8-13(15)20/h9,12-13,19-20H,3-8H2,1-2H3/t12-,13+.
What are the key properties of (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 277.37 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-(4-ethyl-5-methylpyrimidin-2-yl)-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).