5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one

C23H25BrN4O2 — CID 139457751

IUPAC5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one
SMILESC[C@H](c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)n1cc(Br)ccc1=O
InChIInChI=1S/C23H25BrN4O2/c1-16(28-14-20(24)5-6-22(28)29)18-3-2-4-19(11-18)23-26-12-21(13-27-23)30-15-17-7-9-25-10-8-17/h2-6,11-14,16-17,25H,7-10,15H2,1H3/t16-/m1/s1
InChIKeyJURUQXTYPJSFSX-MRXNPFEDSA-N
MW469.38 g/mol
LogP4.06
Rot. Bonds6

About 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one

5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one (PubChem CID 139457751) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one
PubChem CID139457751
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one
SMILESC[C@H](c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)n1cc(Br)ccc1=O
InChIInChI=1S/C23H25BrN4O2/c1-16(28-14-20(24)5-6-22(28)29)18-3-2-4-19(11-18)23-26-12-21(13-27-23)30-15-17-7-9-25-10-8-17/h2-6,11-14,16-17,25H,7-10,15H2,1H3/t16-/m1/s1
InChIKeyJURUQXTYPJSFSX-MRXNPFEDSA-N
XLogP4.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
CID 152920117
6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 46836333
2-oxo-1-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]-3-prop-1-en-2-yl-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
CID 166877021
1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
CID 155039080
1-(1-ethylpyrazol-4-yl)-3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871481
3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
CID 155039439
2-[methyl-[(1S)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile
CID 155039804
2-[methyl-[1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]amino]-3-[(Z)-3-oxoprop-1-enyl]-1-benzothiophene-5-carbonitrile
CID 166876953
1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]propyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
CID 155039428
2-phenyl-5-(piperidin-4-ylmethoxy)pyridine
CID 127025530
7-bromo-1-[[3-[5-[(1-propan-2-ylazetidin-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyrimido[1,2-a]benzimidazol-2-one
CID 155039108
ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 159762147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one (CID 139457751) is 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one is C[C@H](c1cccc(-c2ncc(OCC3CCNCC3)cn2)c1)n1cc(Br)ccc1=O.
What is the InChIKey of 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one?
The InChIKey is JURUQXTYPJSFSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-16(28-14-20(24)5-6-22(28)29)18-3-2-4-19(11-18)23-26-12-21(13-27-23)30-15-17-7-9-25-10-8-17/h2-6,11-14,16-17,25H,7-10,15H2,1H3/t16-/m1/s1.
What are the key properties of 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one?
5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one has a molecular weight of 469.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1R)-1-[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 139457751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).