[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

C18H18N4O2S — CID 30886045

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)cc1
InChIInChI=1S/C18H18N4O2S/c1-13-4-6-14(7-5-13)17-21-15(12-25-17)11-24-16(23)10-22(2)18-19-8-3-9-20-18/h3-9,12H,10-11H2,1-2H3
InChIKeyWHYYTPOQOCKZCG-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.09
Rot. Bonds6

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30886045) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30886045
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)cc1
InChIInChI=1S/C18H18N4O2S/c1-13-4-6-14(7-5-13)17-21-15(12-25-17)11-24-16(23)10-22(2)18-19-8-3-9-20-18/h3-9,12H,10-11H2,1-2H3
InChIKeyWHYYTPOQOCKZCG-UHFFFAOYSA-N
XLogP3.09
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30886045) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1ccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is WHYYTPOQOCKZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-4-6-14(7-5-13)17-21-15(12-25-17)11-24-16(23)10-22(2)18-19-8-3-9-20-18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 354.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).