methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate

C22H18N4O3S — CID 44565735

IUPACmethyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1
InChIInChI=1S/C22H18N4O3S/c1-28-21(27)16-4-2-15(3-5-16)14-29-18-8-6-17(7-9-18)25-22-24-11-10-19(26-22)20-23-12-13-30-20/h2-13H,14H2,1H3,(H,24,25,26)
InChIKeyVBYMJVIYBKLGQT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.71
Rot. Bonds7

About methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate

methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate (PubChem CID 44565735) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate
PubChem CID44565735
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1
InChIInChI=1S/C22H18N4O3S/c1-28-21(27)16-4-2-15(3-5-16)14-29-18-8-6-17(7-9-18)25-22-24-11-10-19(26-22)20-23-12-13-30-20/h2-13H,14H2,1H3,(H,24,25,26)
InChIKeyVBYMJVIYBKLGQT-UHFFFAOYSA-N
XLogP4.71
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate (CID 44565735) is methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(Nc3nccc(-c4nccs4)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate?
The InChIKey is VBYMJVIYBKLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-28-21(27)16-4-2-15(3-5-16)14-29-18-8-6-17(7-9-18)25-22-24-11-10-19(26-22)20-23-12-13-30-20/h2-13H,14H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate?
methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate has a molecular weight of 418.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenoxy]methyl]benzoate is sourced from PubChem (CID 44565735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).