(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol

C16H26N4O2 — CID 133122173

IUPAC(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
SMILESCc1nc(N2CCCC2)nc(N2CC[C@](C)(O)[C@H](O)C2)c1C
InChIInChI=1S/C16H26N4O2/c1-11-12(2)17-15(19-7-4-5-8-19)18-14(11)20-9-6-16(3,22)13(21)10-20/h13,21-22H,4-10H2,1-3H3/t13-,16+/m1/s1
InChIKeyJTRNLWFLOHCFOJ-CJNGLKHVSA-N
MW306.41 g/mol
LogP1.02
Rot. Bonds2

About (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol

(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol (PubChem CID 133122173) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
PubChem CID133122173
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol
SMILESCc1nc(N2CCCC2)nc(N2CC[C@](C)(O)[C@H](O)C2)c1C
InChIInChI=1S/C16H26N4O2/c1-11-12(2)17-15(19-7-4-5-8-19)18-14(11)20-9-6-16(3,22)13(21)10-20/h13,21-22H,4-10H2,1-3H3/t13-,16+/m1/s1
InChIKeyJTRNLWFLOHCFOJ-CJNGLKHVSA-N
XLogP1.02
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S)-9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 165420578
9-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 135112086
(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133117375
2-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-2-yl]ethanamine;dihydrochloride
CID 154907691
1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 56913328
(3S,4R)-9-(4,5,6-trimethylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163311455
(3S,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-methylpiperidine-3,4-diol
CID 72877463
1-[2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 71564116
4,5-dimethyl-6-(4-pyridin-4-yloxypiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 135111140
1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylazepan-4-ol
CID 107405815
(3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methylpiperidine-3,4-diol
CID 74232019
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 133118044

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol (CID 133122173) is (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol is Cc1nc(N2CCCC2)nc(N2CC[C@](C)(O)[C@H](O)C2)c1C.
What is the InChIKey of (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The InChIKey is JTRNLWFLOHCFOJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11-12(2)17-15(19-7-4-5-8-19)18-14(11)20-9-6-16(3,22)13(21)10-20/h13,21-22H,4-10H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
(3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol has a molecular weight of 306.41 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 133122173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).