[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C21H24N4O5S — CID 2087552

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C21H24N4O5S/c1-12(2)10-25-19(22)18(20(28)24(3)21(25)29)14(26)11-30-17(27)9-8-16-23-13-6-4-5-7-15(13)31-16/h4-7,12H,8-11,22H2,1-3H3
InChIKeyRTKFGJGDGNKVCU-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.75
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2087552) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2087552
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C21H24N4O5S/c1-12(2)10-25-19(22)18(20(28)24(3)21(25)29)14(26)11-30-17(27)9-8-16-23-13-6-4-5-7-15(13)31-16/h4-7,12H,8-11,22H2,1-3H3
InChIKeyRTKFGJGDGNKVCU-UHFFFAOYSA-N
XLogP1.75
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2087552) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3s2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is RTKFGJGDGNKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-12(2)10-25-19(22)18(20(28)24(3)21(25)29)14(26)11-30-17(27)9-8-16-23-13-6-4-5-7-15(13)31-16/h4-7,12H,8-11,22H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 444.51 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2087552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).