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

C19H21N5O3S — CID 11611020

IUPAC2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-17(28-18(20)22-12)15-6-7-21-19(24-15)23-14-5-3-4-13(10-14)11-16(25)27-9-8-26-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,22)(H,21,23,24)
InChIKeyWKTVPPHWQCSJNL-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.97
Rot. Bonds8

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

2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate (PubChem CID 11611020) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate
PubChem CID11611020
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C19H21N5O3S/c1-12-17(28-18(20)22-12)15-6-7-21-19(24-15)23-14-5-3-4-13(10-14)11-16(25)27-9-8-26-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,22)(H,21,23,24)
InChIKeyWKTVPPHWQCSJNL-UHFFFAOYSA-N
XLogP2.97
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.97
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-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate (CID 11611020) is 2-methoxyethyl 2-[3-[[4-(2-amino-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-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate is COCCOC(=O)Cc1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1.
What is the InChIKey of 2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate?
The InChIKey is WKTVPPHWQCSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-17(28-18(20)22-12)15-6-7-21-19(24-15)23-14-5-3-4-13(10-14)11-16(25)27-9-8-26-2/h3-7,10H,8-9,11H2,1-2H3,(H2,20,22)(H,21,23,24).
What are the key properties of 2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate?
2-methoxyethyl 2-[3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate has a molecular weight of 399.48 g/mol, XLogP of 2.97, 8 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-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 11611020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).