2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C17H22N4O2 — CID 95797354

IUPAC2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C(C)C)C2)on1
InChIInChI=1S/C17H22N4O2/c1-11(2)17(22)21-6-4-5-13(9-21)16-14(8-18-10-19-16)15-7-12(3)20-23-15/h7-8,10-11,13H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyCKWGDGPLWDDURS-ZDUSSCGKSA-N
MW314.39 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 95797354) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID95797354
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C(C)C)C2)on1
InChIInChI=1S/C17H22N4O2/c1-11(2)17(22)21-6-4-5-13(9-21)16-14(8-18-10-19-16)15-7-12(3)20-23-15/h7-8,10-11,13H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyCKWGDGPLWDDURS-ZDUSSCGKSA-N
XLogP2.80
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 95797354) is 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is Cc1cc(-c2cncnc2[C@H]2CCCN(C(=O)C(C)C)C2)on1.
What is the InChIKey of 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is CKWGDGPLWDDURS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)17(22)21-6-4-5-13(9-21)16-14(8-18-10-19-16)15-7-12(3)20-23-15/h7-8,10-11,13H,4-6,9H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95797354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).