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

C19H20N4O4S — CID 30885967

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCOc1cccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)c1OC
InChIInChI=1S/C19H20N4O4S/c1-23(19-20-8-5-9-21-19)10-16(24)27-11-13-12-28-18(22-13)14-6-4-7-15(25-2)17(14)26-3/h4-9,12H,10-11H2,1-3H3
InChIKeyRQZDREQXGRVQIA-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.80
Rot. Bonds8

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

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30885967) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30885967
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCOc1cccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)c1OC
InChIInChI=1S/C19H20N4O4S/c1-23(19-20-8-5-9-21-19)10-16(24)27-11-13-12-28-18(22-13)14-6-4-7-15(25-2)17(14)26-3/h4-9,12H,10-11H2,1-3H3
InChIKeyRQZDREQXGRVQIA-UHFFFAOYSA-N
XLogP2.80
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30885967) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is COc1cccc(-c2nc(COC(=O)CN(C)c3ncccn3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is RQZDREQXGRVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-23(19-20-8-5-9-21-19)10-16(24)27-11-13-12-28-18(22-13)14-6-4-7-15(25-2)17(14)26-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 400.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30885967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).