[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

C21H22N4O5S — CID 55373717

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCCn1c(=O)c(C(=O)COC(=O)Cc2csc(C)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-24-20(28)18(16(26)11-30-17(27)9-15-12-31-13(2)23-15)19(22)25(21(24)29)10-14-7-5-4-6-8-14/h4-8,12H,3,9-11,22H2,1-2H3
InChIKeyXAZIQSKYIOQLEC-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.39
Rot. Bonds8

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 55373717) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID55373717
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCCn1c(=O)c(C(=O)COC(=O)Cc2csc(C)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-24-20(28)18(16(26)11-30-17(27)9-15-12-31-13(2)23-15)19(22)25(21(24)29)10-14-7-5-4-6-8-14/h4-8,12H,3,9-11,22H2,1-2H3
InChIKeyXAZIQSKYIOQLEC-UHFFFAOYSA-N
XLogP1.39
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 55373717) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is CCn1c(=O)c(C(=O)COC(=O)Cc2csc(C)n2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is XAZIQSKYIOQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-24-20(28)18(16(26)11-30-17(27)9-15-12-31-13(2)23-15)19(22)25(21(24)29)10-14-7-5-4-6-8-14/h4-8,12H,3,9-11,22H2,1-2H3.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 442.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55373717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).