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

C21H25N5O3S — CID 11640503

IUPAC2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1
InChIInChI=1S/C21H25N5O3S/c1-4-22-21-24-14(2)19(30-21)17-8-9-23-20(26-17)25-16-7-5-6-15(12-16)13-18(27)29-11-10-28-3/h5-9,12H,4,10-11,13H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyCEOGHUFWUXLNFI-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.82
Rot. Bonds10

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

2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 11640503) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID11640503
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate
SMILESCCNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1
InChIInChI=1S/C21H25N5O3S/c1-4-22-21-24-14(2)19(30-21)17-8-9-23-20(26-17)25-16-7-5-6-15(12-16)13-18(27)29-11-10-28-3/h5-9,12H,4,10-11,13H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyCEOGHUFWUXLNFI-UHFFFAOYSA-N
XLogP3.82
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.82
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-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate (CID 11640503) is 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate is CCNc1nc(C)c(-c2ccnc(Nc3cccc(CC(=O)OCCOC)c3)n2)s1.
What is the InChIKey of 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is CEOGHUFWUXLNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-22-21-24-14(2)19(30-21)17-8-9-23-20(26-17)25-16-7-5-6-15(12-16)13-18(27)29-11-10-28-3/h5-9,12H,4,10-11,13H2,1-3H3,(H,22,24)(H,23,25,26).
What are the key properties of 2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate?
2-methoxyethyl 2-[3-[[4-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 427.53 g/mol, XLogP of 3.82, 10 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-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 11640503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).