(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol

C13H21N3O — CID 72908514

IUPAC(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol
SMILESCC1(C)CN(Cc2ncccn2)CC[C@]1(C)O
InChIInChI=1S/C13H21N3O/c1-12(2)10-16(8-5-13(12,3)17)9-11-14-6-4-7-15-11/h4,6-7,17H,5,8-10H2,1-3H3/t13-/m0/s1
InChIKeyYBLRIWUFGSGUTR-ZDUSSCGKSA-N
MW235.33 g/mol
LogP1.46
Rot. Bonds2

About (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol

(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol (PubChem CID 72908514) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol
PubChem CID72908514
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol
SMILESCC1(C)CN(Cc2ncccn2)CC[C@]1(C)O
InChIInChI=1S/C13H21N3O/c1-12(2)10-16(8-5-13(12,3)17)9-11-14-6-4-7-15-11/h4,6-7,17H,5,8-10H2,1-3H3/t13-/m0/s1
InChIKeyYBLRIWUFGSGUTR-ZDUSSCGKSA-N
XLogP1.46
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Propyl-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
CID 70778823
(4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-pyrimidin-2-yloctahydro-2,7-naphthyridine-2(1H)-sulfonamide
CID 72932971
1-[[4-(Pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-ol
CID 95826923
{1-[(Pyrimidin-2-yl)methyl]piperidin-4-yl}methanol
CID 62699790
(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-3,4-dimethyl-4-piperidinol
CID 72937590
[(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-propan-2-ylpiperidin-3-yl]methanol
CID 164640178
(3R,4S)-1-(4-Aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90176650
(3RS,4SR)-1-(4-Aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90176653
(3S,4R)-1-(4-Aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90183740
(4S,5R)-1-(4-aminopyrimidin-2-yl)-5-fluoro-3,3-dimethylpiperidin-4-ol
CID 90183806
1-(4-Aminopyrimidin-2-yl)-5-fluoro-3,3-dimethylpiperidin-4-ol
CID 117802200
(4R)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 129271149

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol?
The IUPAC name of (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol (CID 72908514) is (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol.
What is the SMILES notation for (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol?
The canonical SMILES for (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol is CC1(C)CN(Cc2ncccn2)CC[C@]1(C)O.
What is the InChIKey of (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol?
The InChIKey is YBLRIWUFGSGUTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N3O/c1-12(2)10-16(8-5-13(12,3)17)9-11-14-6-4-7-15-11/h4,6-7,17H,5,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol?
(4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol has a molecular weight of 235.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3,4-trimethyl-1-(pyrimidin-2-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 72908514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).