(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

C15H23ClN4O2 — CID 99638716

IUPAC(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@H]1C[C@@H](O)C12CCN(c1ncnc(Cl)c1NC)CC2
InChIInChI=1S/C15H23ClN4O2/c1-3-22-11-8-10(21)15(11)4-6-20(7-5-15)14-12(17-2)13(16)18-9-19-14/h9-11,17,21H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRSRYQFRCOUEXTK-MNOVXSKESA-N
MW326.83 g/mol
LogP1.93
Rot. Bonds4

About (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol (PubChem CID 99638716) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
PubChem CID99638716
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Name(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
SMILESCCO[C@H]1C[C@@H](O)C12CCN(c1ncnc(Cl)c1NC)CC2
InChIInChI=1S/C15H23ClN4O2/c1-3-22-11-8-10(21)15(11)4-6-20(7-5-15)14-12(17-2)13(16)18-9-19-14/h9-11,17,21H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRSRYQFRCOUEXTK-MNOVXSKESA-N
XLogP1.93
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol (CID 99638716) is (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol is CCO[C@H]1C[C@@H](O)C12CCN(c1ncnc(Cl)c1NC)CC2.
What is the InChIKey of (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is RSRYQFRCOUEXTK-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-3-22-11-8-10(21)15(11)4-6-20(7-5-15)14-12(17-2)13(16)18-9-19-14/h9-11,17,21H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 326.83 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-[6-chloro-5-(methylamino)pyrimidin-4-yl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 99638716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).