[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone

C18H22N4O2 — CID 70773299

IUPAC[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2cnc(-c3ccccn3)nc2)CC[C@]1(C)O
InChIInChI=1S/C18H22N4O2/c1-17(2)12-22(9-7-18(17,3)24)16(23)13-10-20-15(21-11-13)14-6-4-5-8-19-14/h4-6,8,10-11,24H,7,9,12H2,1-3H3/t18-/m0/s1
InChIKeyJEWSNAHVBOQGDE-SFHVURJKSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds2

About [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone

[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone (PubChem CID 70773299) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
PubChem CID70773299
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2cnc(-c3ccccn3)nc2)CC[C@]1(C)O
InChIInChI=1S/C18H22N4O2/c1-17(2)12-22(9-7-18(17,3)24)16(23)13-10-20-15(21-11-13)14-6-4-5-8-19-14/h4-6,8,10-11,24H,7,9,12H2,1-3H3/t18-/m0/s1
InChIKeyJEWSNAHVBOQGDE-SFHVURJKSA-N
XLogP2.16
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-2-ylpyrimidine-5-carboxylic acid
CID 24903633
[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 133130629
(4-methylpiperidin-1-yl)-(6-pyridin-2-yl-3-pyridinyl)methanone
CID 110681807
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 131900400
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 155500879
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071
(3S)-3-amino-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95199285
[1-(difluoromethyl)pyrazol-3-yl]-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
CID 133128219
(3-hydroxy-3-methylpyrrolidin-1-yl)-quinoxalin-2-ylmethanone
CID 103727060
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817
phenyl-(3-pyridin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)methanone
CID 134787749

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone (CID 70773299) is [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone is CC1(C)CN(C(=O)c2cnc(-c3ccccn3)nc2)CC[C@]1(C)O.
What is the InChIKey of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone?
The InChIKey is JEWSNAHVBOQGDE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-17(2)12-22(9-7-18(17,3)24)16(23)13-10-20-15(21-11-13)14-6-4-5-8-19-14/h4-6,8,10-11,24H,7,9,12H2,1-3H3/t18-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone?
[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70773299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).