1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

C16H20ClN5O — CID 164578391

IUPAC1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Cl)cc(-n3cnc(C)c3)n2)CC[C@@H]1C
InChIInChI=1S/C16H20ClN5O/c1-10-7-21(9-18-10)15-6-14(17)19-16(20-15)13-5-4-11(2)22(8-13)12(3)23/h6-7,9,11,13H,4-5,8H2,1-3H3/t11-,13+/m0/s1
InChIKeyZURJKMYSJHJDBS-WCQYABFASA-N
MW333.82 g/mol
LogP2.74
Rot. Bonds2

About 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (PubChem CID 164578391) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
PubChem CID164578391
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Cl)cc(-n3cnc(C)c3)n2)CC[C@@H]1C
InChIInChI=1S/C16H20ClN5O/c1-10-7-21(9-18-10)15-6-14(17)19-16(20-15)13-5-4-11(2)22(8-13)12(3)23/h6-7,9,11,13H,4-5,8H2,1-3H3/t11-,13+/m0/s1
InChIKeyZURJKMYSJHJDBS-WCQYABFASA-N
XLogP2.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (CID 164578391) is 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is CC(=O)N1C[C@H](c2nc(Cl)cc(-n3cnc(C)c3)n2)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
The InChIKey is ZURJKMYSJHJDBS-WCQYABFASA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-10-7-21(9-18-10)15-6-14(17)19-16(20-15)13-5-4-11(2)22(8-13)12(3)23/h6-7,9,11,13H,4-5,8H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?
1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 333.82 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[4-chloro-6-(4-methylimidazol-1-yl)pyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 164578391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).