(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol

C12H18FN3O2 — CID 72838621

IUPAC(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
SMILESCCc1ncnc(N2CC[C@@](C)(O)[C@@H](O)C2)c1F
InChIInChI=1S/C12H18FN3O2/c1-3-8-10(13)11(15-7-14-8)16-5-4-12(2,18)9(17)6-16/h7,9,17-18H,3-6H2,1-2H3/t9-,12+/m0/s1
InChIKeyMGYGDMBTJBOFQO-JOYOIKCWSA-N
MW255.29 g/mol
LogP0.50
Rot. Bonds2

About (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol

(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol (PubChem CID 72838621) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
PubChem CID72838621
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
SMILESCCc1ncnc(N2CC[C@@](C)(O)[C@@H](O)C2)c1F
InChIInChI=1S/C12H18FN3O2/c1-3-8-10(13)11(15-7-14-8)16-5-4-12(2,18)9(17)6-16/h7,9,17-18H,3-6H2,1-2H3/t9-,12+/m0/s1
InChIKeyMGYGDMBTJBOFQO-JOYOIKCWSA-N
XLogP0.50
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-5-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 84592103
2-[4-(6-Ethyl-5-fluoropyrimidin-4-yl)morpholin-3-yl]ethanol
CID 84598943
(3S*,4S*)-4-methyl-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3,4-diol
CID 72880324
1-(6-Ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-3-ol
CID 108152161
(3R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4,4-dimethylpyrrolidin-3-ol
CID 125139672
(3R,4S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 164633472
2-{[1-(6-Ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]amino}ethan-1-ol
CID 132376174
(3S,4S)-1-(5-fluoro-6-methylpyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 118056446
4-But-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine
CID 174724614
(3S*,4S*)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
CID 72845575
2-[4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]propan-1-ol
CID 75437962
(2S)-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]propan-1-ol
CID 97331717

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol (CID 72838621) is (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol is CCc1ncnc(N2CC[C@@](C)(O)[C@@H](O)C2)c1F.
What is the InChIKey of (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The InChIKey is MGYGDMBTJBOFQO-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-3-8-10(13)11(15-7-14-8)16-5-4-12(2,18)9(17)6-16/h7,9,17-18H,3-6H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
(3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol has a molecular weight of 255.29 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 72838621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).