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

C12H18FN3O2 — CID 72845575

IUPAC(3S,4S)-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-CABZTGNLSA-N
MW255.29 g/mol
LogP0.50
Rot. Bonds2

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

(3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol (PubChem CID 72845575) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol
PubChem CID72845575
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name(3S,4S)-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-CABZTGNLSA-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

Analyze (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol (CID 72845575) is (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-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,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
The InChIKey is MGYGDMBTJBOFQO-CABZTGNLSA-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,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol?
(3S,4S)-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,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 72845575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).