[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C18H22N4O2 — CID 67956113

IUPAC[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO)n1
InChIInChI=1S/C18H22N4O2/c1-12-4-6-14(11-23)22(10-12)18(24)16-15(7-5-13(2)21-16)17-19-8-3-9-20-17/h3,5,7-9,12,14,23H,4,6,10-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyHXVIHWQYWYUUKR-JSGCOSHPSA-N
MW326.40 g/mol
LogP2.08
Rot. Bonds3

About [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 67956113) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID67956113
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO)n1
InChIInChI=1S/C18H22N4O2/c1-12-4-6-14(11-23)22(10-12)18(24)16-15(7-5-13(2)21-16)17-19-8-3-9-20-17/h3,5,7-9,12,14,23H,4,6,10-11H2,1-2H3/t12-,14-/m0/s1
InChIKeyHXVIHWQYWYUUKR-JSGCOSHPSA-N
XLogP2.08
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 67954960
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[5-methyl-2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 75598286
[(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 51001106
[4-[(4,6-dichloro-2-pyridinyl)oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 75281751
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1R,4R,6R)-4-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 57414484
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,4R)-4-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 173004112
[(2S,4R)-4-methyl-2-[[4-methyl-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 173382236
[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90121854
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90405686
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,4S,6R)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]methanone
CID 162587362
[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876561
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 123403268

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 67956113) is [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO)n1.
What is the InChIKey of [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is HXVIHWQYWYUUKR-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-6-14(11-23)22(10-12)18(24)16-15(7-5-13(2)21-16)17-19-8-3-9-20-17/h3,5,7-9,12,14,23H,4,6,10-11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 67956113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).