(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol

C13H21N3O3S — CID 156550491

IUPAC(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol
SMILESCOCCO[C@H]1CCN(c2nccc(SC)n2)C[C@H]1O
InChIInChI=1S/C13H21N3O3S/c1-18-7-8-19-11-4-6-16(9-10(11)17)13-14-5-3-12(15-13)20-2/h3,5,10-11,17H,4,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPENZFSABFFANPM-MNOVXSKESA-N
MW299.40 g/mol
LogP0.80
Rot. Bonds6

About (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol

(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol (PubChem CID 156550491) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol
PubChem CID156550491
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol
SMILESCOCCO[C@H]1CCN(c2nccc(SC)n2)C[C@H]1O
InChIInChI=1S/C13H21N3O3S/c1-18-7-8-19-11-4-6-16(9-10(11)17)13-14-5-3-12(15-13)20-2/h3,5,10-11,17H,4,6-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyPENZFSABFFANPM-MNOVXSKESA-N
XLogP0.80
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminopyrimidin-2-yl)-4-(2-methoxyethoxy)piperidin-3-ol
CID 156538204
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-ol
CID 156538124
2-[1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-yl]oxyethanol
CID 175554485
(3R)-1-[4-(methoxymethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 176625763
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 156550348
(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 165390561
methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
CID 122636074
2-[3-(methoxymethyl)piperidin-1-yl]-4-methylpyrimidine
CID 133310053
2-[1-(4-propan-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 112636156
2-methoxy-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 62591605
1-(4-aminopyrimidin-2-yl)-4-methoxypiperidine-3-carbonitrile
CID 156538123

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol?
The IUPAC name of (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol (CID 156550491) is (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol is COCCO[C@H]1CCN(c2nccc(SC)n2)C[C@H]1O.
What is the InChIKey of (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol?
The InChIKey is PENZFSABFFANPM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-18-7-8-19-11-4-6-16(9-10(11)17)13-14-5-3-12(15-13)20-2/h3,5,10-11,17H,4,6-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol?
(3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol has a molecular weight of 299.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methoxyethoxy)-1-(4-methylsulfanylpyrimidin-2-yl)piperidin-3-ol is sourced from PubChem (CID 156550491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).