(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol

C12H19N3O3 — CID 164639878

IUPAC(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol
SMILESCC[C@]1(O)CCN(c2cc(OC)ncn2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3/c1-3-12(17)4-5-15(7-9(12)16)10-6-11(18-2)14-8-13-10/h6,8-9,16-17H,3-5,7H2,1-2H3/t9-,12-/m0/s1
InChIKeyXWUCTWKWZUSEBL-CABZTGNLSA-N
MW253.30 g/mol
LogP0.20
Rot. Bonds3

About (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol

(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol (PubChem CID 164639878) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol
PubChem CID164639878
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol
SMILESCC[C@]1(O)CCN(c2cc(OC)ncn2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3/c1-3-12(17)4-5-15(7-9(12)16)10-6-11(18-2)14-8-13-10/h6,8-9,16-17H,3-5,7H2,1-2H3/t9-,12-/m0/s1
InChIKeyXWUCTWKWZUSEBL-CABZTGNLSA-N
XLogP0.20
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol (CID 164639878) is (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol is CC[C@]1(O)CCN(c2cc(OC)ncn2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol?
The InChIKey is XWUCTWKWZUSEBL-CABZTGNLSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-12(17)4-5-15(7-9(12)16)10-6-11(18-2)14-8-13-10/h6,8-9,16-17H,3-5,7H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol?
(3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol has a molecular weight of 253.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3,4-diol is sourced from PubChem (CID 164639878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).