(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

C14H23FN4O2 — CID 72896274

IUPAC(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCNc1nc(N2CC[C@@](O)(COC)C(C)(C)C2)ncc1F
InChIInChI=1S/C14H23FN4O2/c1-13(2)8-19(6-5-14(13,20)9-21-4)12-17-7-10(15)11(16-3)18-12/h7,20H,5-6,8-9H2,1-4H3,(H,16,17,18)/t14-/m1/s1
InChIKeyTZTHCHYKZAQILJ-CQSZACIVSA-N
MW298.36 g/mol
LogP1.27
Rot. Bonds4

About (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (PubChem CID 72896274) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
PubChem CID72896274
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Name(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCNc1nc(N2CC[C@@](O)(COC)C(C)(C)C2)ncc1F
InChIInChI=1S/C14H23FN4O2/c1-13(2)8-19(6-5-14(13,20)9-21-4)12-17-7-10(15)11(16-3)18-12/h7,20H,5-6,8-9H2,1-4H3,(H,16,17,18)/t14-/m1/s1
InChIKeyTZTHCHYKZAQILJ-CQSZACIVSA-N
XLogP1.27
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol with MolForge

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Related Compounds

(4S*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 72900865
(4S)-4-(methoxymethyl)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3,3-dimethyl-4-piperidinol
CID 72934791
(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
(3S*,4S*)-4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-3,4-diol
CID 72866844
[1-(2-Amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]methanol
CID 70980397
(3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
CID 70781277
8-[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 72864148
9-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72886412
(4-{[[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol
CID 72889531
[1-[5-Fluoro-2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 80756041
[1-[2-(Ethylamino)-5-fluoropyrimidin-4-yl]piperidin-4-yl]methanol
CID 80756044
[1-[5-Fluoro-2-(propylamino)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 80756193

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (CID 72896274) is (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is CNc1nc(N2CC[C@@](O)(COC)C(C)(C)C2)ncc1F.
What is the InChIKey of (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The InChIKey is TZTHCHYKZAQILJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-13(2)8-19(6-5-14(13,20)9-21-4)12-17-7-10(15)11(16-3)18-12/h7,20H,5-6,8-9H2,1-4H3,(H,16,17,18)/t14-/m1/s1.
What are the key properties of (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
(4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol has a molecular weight of 298.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 72896274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).