2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate

C20H23N5O3S — CID 11538870

IUPAC2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1
InChIInChI=1S/C20H23N5O3S/c1-13-18(29-20(21-2)23-13)16-7-8-22-19(25-16)24-15-6-4-5-14(11-15)12-17(26)28-10-9-27-3/h4-8,11H,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyAEFZZKBPRLZWEQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.43
Rot. Bonds9

About 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate

2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 11538870) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID11538870
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1
InChIInChI=1S/C20H23N5O3S/c1-13-18(29-20(21-2)23-13)16-7-8-22-19(25-16)24-15-6-4-5-14(11-15)12-17(26)28-10-9-27-3/h4-8,11H,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25)
InChIKeyAEFZZKBPRLZWEQ-UHFFFAOYSA-N
XLogP3.43
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate (CID 11538870) is 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate is CNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1.
What is the InChIKey of 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is AEFZZKBPRLZWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-18(29-20(21-2)23-13)16-7-8-22-19(25-16)24-15-6-4-5-14(11-15)12-17(26)28-10-9-27-3/h4-8,11H,9-10,12H2,1-3H3,(H,21,23)(H,22,24,25).
What are the key properties of 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 413.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 11538870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).