(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol

C13H21N3O4 — CID 164639809

IUPAC(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol
SMILESCC[C@]1(O)CCN(c2nc(OC)cc(OC)n2)C[C@@H]1O
InChIInChI=1S/C13H21N3O4/c1-4-13(18)5-6-16(8-9(13)17)12-14-10(19-2)7-11(15-12)20-3/h7,9,17-18H,4-6,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDLJOUOPZCRHQDZ-ZANVPECISA-N
MW283.33 g/mol
LogP0.21
Rot. Bonds4

About (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol

(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol (PubChem CID 164639809) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol
PubChem CID164639809
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol
SMILESCC[C@]1(O)CCN(c2nc(OC)cc(OC)n2)C[C@@H]1O
InChIInChI=1S/C13H21N3O4/c1-4-13(18)5-6-16(8-9(13)17)12-14-10(19-2)7-11(15-12)20-3/h7,9,17-18H,4-6,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyDLJOUOPZCRHQDZ-ZANVPECISA-N
XLogP0.21
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol (CID 164639809) is (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol is CC[C@]1(O)CCN(c2nc(OC)cc(OC)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol?
The InChIKey is DLJOUOPZCRHQDZ-ZANVPECISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-13(18)5-6-16(8-9(13)17)12-14-10(19-2)7-11(15-12)20-3/h7,9,17-18H,4-6,8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol?
(3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol has a molecular weight of 283.33 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4,6-dimethoxypyrimidin-2-yl)-4-ethylpiperidine-3,4-diol is sourced from PubChem (CID 164639809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).