(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol

C15H25N3O2S — CID 133124769

IUPAC(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
SMILESCCCCSc1ncc(CN2CC[C@@](C)(O)[C@H](O)C2)cn1
InChIInChI=1S/C15H25N3O2S/c1-3-4-7-21-14-16-8-12(9-17-14)10-18-6-5-15(2,20)13(19)11-18/h8-9,13,19-20H,3-7,10-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyYZPMKGFNLMDZIA-UKRRQHHQSA-N
MW311.45 g/mol
LogP1.69
Rot. Bonds6

About (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol

(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol (PubChem CID 133124769) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
PubChem CID133124769
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
SMILESCCCCSc1ncc(CN2CC[C@@](C)(O)[C@H](O)C2)cn1
InChIInChI=1S/C15H25N3O2S/c1-3-4-7-21-14-16-8-12(9-17-14)10-18-6-5-15(2,20)13(19)11-18/h8-9,13,19-20H,3-7,10-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyYZPMKGFNLMDZIA-UKRRQHHQSA-N
XLogP1.69
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-methyl-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-3,4-diol
CID 72866844
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 56883718
(3R,4R)-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-4-methylpiperidine-3,4-diol
CID 133117855
(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
CID 56917594
1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol
CID 69106342
1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
CID 72922487
(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
CID 72891435
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
CID 99929176
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
7-[(2-propylsulfanylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane;dihydrochloride
CID 154891825
6-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-7H-purine
CID 50982944

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol?
The IUPAC name of (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol (CID 133124769) is (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol is CCCCSc1ncc(CN2CC[C@@](C)(O)[C@H](O)C2)cn1.
What is the InChIKey of (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol?
The InChIKey is YZPMKGFNLMDZIA-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-4-7-21-14-16-8-12(9-17-14)10-18-6-5-15(2,20)13(19)11-18/h8-9,13,19-20H,3-7,10-11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol?
(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol has a molecular weight of 311.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 133124769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).