2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone

C16H21N5O3 — CID 118771637

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C16H21N5O3/c1-10-12(11(2)24-20-10)8-15(23)21-7-4-13(14(22)9-21)19-16-17-5-3-6-18-16/h3,5-6,13-14,22H,4,7-9H2,1-2H3,(H,17,18,19)/t13-,14-/m1/s1
InChIKeyLUMLOFYGEVIQJN-ZIAGYGMSSA-N
MW331.38 g/mol
LogP0.70
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone (PubChem CID 118771637) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
PubChem CID118771637
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C16H21N5O3/c1-10-12(11(2)24-20-10)8-15(23)21-7-4-13(14(22)9-21)19-16-17-5-3-6-18-16/h3,5-6,13-14,22H,4,7-9H2,1-2H3,(H,17,18,19)/t13-,14-/m1/s1
InChIKeyLUMLOFYGEVIQJN-ZIAGYGMSSA-N
XLogP0.70
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 127246561
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 124981984
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91910350
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99987917
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 125156941
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129478491
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 129382162
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124606468
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129356021
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126886

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone (CID 118771637) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
The InChIKey is LUMLOFYGEVIQJN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-12(11(2)24-20-10)8-15(23)21-7-4-13(14(22)9-21)19-16-17-5-3-6-18-16/h3,5-6,13-14,22H,4,7-9H2,1-2H3,(H,17,18,19)/t13-,14-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone has a molecular weight of 331.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 118771637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).