4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one

C19H23FN4O4 — CID 136693355

IUPAC4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCc3cc(=O)[nH]cn3)C2=O)c1
InChIInChI=1S/C19H23FN4O4/c1-28-15-3-4-16(20)13(7-15)10-24-6-2-5-19(27,18(24)26)11-21-9-14-8-17(25)23-12-22-14/h3-4,7-8,12,21,27H,2,5-6,9-11H2,1H3,(H,22,23,25)/t19-/m0/s1
InChIKeyWINPVTVSJYVBMP-IBGZPJMESA-N
MW390.42 g/mol
LogP0.56
Rot. Bonds7

About 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one

4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one (PubChem CID 136693355) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one
PubChem CID136693355
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCc3cc(=O)[nH]cn3)C2=O)c1
InChIInChI=1S/C19H23FN4O4/c1-28-15-3-4-16(20)13(7-15)10-24-6-2-5-19(27,18(24)26)11-21-9-14-8-17(25)23-12-22-14/h3-4,7-8,12,21,27H,2,5-6,9-11H2,1H3,(H,22,23,25)/t19-/m0/s1
InChIKeyWINPVTVSJYVBMP-IBGZPJMESA-N
XLogP0.56
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
CID 56748178
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1,2-oxazol-5-ylmethylamino)methyl]piperidin-2-one
CID 95190074
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one
CID 95188279
(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one (CID 136693355) is 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one is COc1ccc(F)c(CN2CCC[C@](O)(CNCc3cc(=O)[nH]cn3)C2=O)c1.
What is the InChIKey of 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one?
The InChIKey is WINPVTVSJYVBMP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-28-15-3-4-16(20)13(7-15)10-24-6-2-5-19(27,18(24)26)11-21-9-14-8-17(25)23-12-22-14/h3-4,7-8,12,21,27H,2,5-6,9-11H2,1H3,(H,22,23,25)/t19-/m0/s1.
What are the key properties of 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one?
4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one has a molecular weight of 390.42 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136693355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).