5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C17H18ClN5O3S — CID 90885167

IUPAC5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1cc(Cl)nc(N)n1
InChIInChI=1S/C17H18ClN5O3S/c1-23(14-9-13(18)20-16(19)21-14)6-7-26-11-4-2-10(3-5-11)8-12-15(24)22-17(25)27-12/h2-5,9,24H,6-8H2,1H3,(H,22,25)(H2,19,20,21)
InChIKeyJJYMABPEKRBYGZ-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.27
Rot. Bonds7

About 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 90885167) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID90885167
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1cc(Cl)nc(N)n1
InChIInChI=1S/C17H18ClN5O3S/c1-23(14-9-13(18)20-16(19)21-14)6-7-26-11-4-2-10(3-5-11)8-12-15(24)22-17(25)27-12/h2-5,9,24H,6-8H2,1H3,(H,22,25)(H2,19,20,21)
InChIKeyJJYMABPEKRBYGZ-UHFFFAOYSA-N
XLogP2.27
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-5-[[4-[2-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57108917
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
CID 91139014
5-[[4-[2-[1,3-benzoxazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54223202
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90913449
5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90701100
5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54106589
4-hydroxy-5-[[4-[2-[1-(1-methyl-2-phenylimidazol-4-yl)ethenylamino]oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57105498
3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
CID 91001077
3-(4-chloro-2-fluorophenyl)-5-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1,3-oxazolidin-2-one
CID 54052008
5-[[4-[2-[1-[4-(1,3-benzodioxol-5-yl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 56985533

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 90885167) is 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1cc(Cl)nc(N)n1.
What is the InChIKey of 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is JJYMABPEKRBYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-23(14-9-13(18)20-16(19)21-14)6-7-26-11-4-2-10(3-5-11)8-12-15(24)22-17(25)27-12/h2-5,9,24H,6-8H2,1H3,(H,22,25)(H2,19,20,21).
What are the key properties of 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 407.88 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90885167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).